| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:35:34 UTC |
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| Update Date | 2016-11-09 01:13:42 UTC |
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| Accession Number | CHEM008011 |
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| Identification |
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| Common Name | Desmetryn |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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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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| 2-Isopropylamino-4-methylamino-6-methylmercapto-S- triazine | MeSH | | Semeron | MeSH | | Desmetryne | MeSH | | Desmetryn | MeSH |
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| Chemical Formula | C8H15N5S |
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| Average Molecular Mass | 213.300 g/mol |
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| Monoisotopic Mass | 213.105 g/mol |
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| CAS Registry Number | 1014-69-3 |
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| IUPAC Name | N-[4-(methylimino)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine |
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| Traditional Name | N-[4-(methylimino)-6-(methylsulfanyl)-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine |
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| SMILES | CSC1=NC(NC(N1)=NC(C)C)=NC |
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| InChI Identifier | InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) |
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| InChI Key | HCRWJJJUKUVORR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Triazines |
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| Sub Class | 1,3,5-triazines |
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| Direct Parent | Methylthio-s-triazines |
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| Alternative Parents | |
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| Substituents | - Methylthio-s-triazine
- 2,4-diamine-s-triazine
- Alkyl-2-thio-s-triazine
- Aryl thioether
- Amino-1,3,5-triazine
- Aminotriazine
- Secondary aliphatic/aromatic amine
- Alkylarylthioether
- N-aliphatic s-triazine
- Heteroaromatic compound
- Azacycle
- Sulfenyl compound
- Thioether
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1590000000-e050218d7f4f98d38fea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-158328bd68f9eb558e80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fr-9400000000-2a29a3ee244b61ec76fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2970000000-199927bb85259edfccca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9300000000-e95b815cbb6e002d13b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9400000000-29fc0e54176558e06042 | 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 | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 13904 |
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| Kegg Compound ID | C19100 |
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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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