| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:32:03 UTC |
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| Update Date | 2016-11-09 01:13:41 UTC |
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| Accession Number | CHEM007895 |
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| Identification |
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| Common Name | Simetryn |
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| Class | Small Molecule |
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| Description | A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- 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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| 2,4-Bis(ethylamino)-6-(methylthio)-S-triazine | ChEBI | | 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine | ChEBI | | 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine | ChEBI | | 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine | ChEBI | | 2-Methylthio-4,6-bis(ethylamino)-S-triazine | ChEBI | | Gy-bon | ChEBI | | N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine | ChEBI | | N(2),N(4)-Diethyl-6-methylthio-1,3,5-triazine-2,4-diamine | ChEBI | | 2-N,4-N-Diethyl-6-methylsulphanyl-1,3,5-triazine-2,4-diamine | Generator | | N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine | MeSH | | Simetryn | 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 | 1014-70-6 |
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| IUPAC Name | N-[6-(ethylimino)-4-(methylsulfanyl)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine |
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| Traditional Name | simetryne |
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| SMILES | CCN=C1NC(SC)=NC(N1)=NCC |
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| InChI Identifier | InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) |
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| InChI Key | MGLWZSOBALDPEK-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
- Alkyl-2-thio-s-triazine
- Aryl thioether
- Alkylarylthioether
- Heteroaromatic compound
- Azacycle
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen 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-1290000000-35ca5993369ba085bc68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029i-2930000000-4638d44a3bc49f077717 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9300000000-8451241ad8bcacc67f60 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1960000000-3ec6267d1f316eba24c4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9200000000-42c9410a096cf7abd8d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006w-9500000000-938f4dc8d43d5c4203a1 | 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 | 34976 |
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| PubChem Compound ID | 13905 |
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| Kegg Compound ID | C14457 |
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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 | |
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