| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:40:54 UTC |
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| Update Date | 2016-11-09 01:15:53 UTC |
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| Accession Number | CHEM018930 |
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| Identification |
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| Common Name | Tiotidine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| N-[4-({[2-(n'-cyano-n''-methylcarbamimidamido)ethyl]sulphanyl}methyl)-1,3-thiazol-2-yl]guanidine | Generator | | Tiotidine monohydrochloride | MeSH | | Tiotidine monotartrate, ((R,R)-(+))-isomer | MeSH | | 2-guanidino-4-(2-(2-cyano-3-methylguanidino)Ethylthiomethyl)thiazole | MeSH | | Tiotidine monofumarate | MeSH | | Tiotidine monomaleate | MeSH |
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| Chemical Formula | C10H16N8S2 |
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| Average Molecular Mass | 312.410 g/mol |
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| Monoisotopic Mass | 312.094 g/mol |
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| CAS Registry Number | 69014-14-8 |
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| IUPAC Name | N-[4-({[2-(N'-cyano-N''-methylcarbamimidamido)ethyl]sulfanyl}methyl)-1,3-thiazol-2-yl]guanidine |
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| Traditional Name | tiotidine |
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| SMILES | CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N |
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| InChI Identifier | InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18) |
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| InChI Key | YDDXVAXDYKBWDX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Thiazoles |
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| Direct Parent | 2,4-disubstituted thiazoles |
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| Alternative Parents | |
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| Substituents | - 2,4-disubstituted 1,3-thiazole
- Heteroaromatic compound
- Guanidine
- Thioether
- Carboximidamide
- Sulfenyl compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Dialkylthioether
- Azacycle
- Organopnictogen compound
- Imine
- Organonitrogen compound
- Organosulfur compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1910000000-00398b16b76fb8572b20 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03ds-9766000000-3c4022d9b41b44800dae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kf-9560000000-93dfb57461d8cd2db347 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-faeb2fd523d4c53a63b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-3958000000-9e8a8cabc38391bd57bc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08mu-5930000000-ccf60b8aaca09011042b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01qd-9300000000-1fca1979a6822e4024ad | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0259105 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 45601 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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