| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:31:21 UTC |
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| Update Date | 2016-10-28 10:04:20 UTC |
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| Accession Number | CHEM021439 |
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| Identification |
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| Common Name | Irgarol-descyclopropyl |
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| Class | Small Molecule |
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| Description | A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. |
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| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds - Waste Water
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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-Methylthio-4-tert-butylamino-6-amino-S-triazine | ChEBI | | Deethylterbutryne | ChEBI | | M1 | ChEBI |
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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 | 30125-65-6 |
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| IUPAC Name | N-tert-butyl-4-imino-6-(methylsulfanyl)-1,4-dihydro-1,3,5-triazin-2-amine |
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| Traditional Name | N-tert-butyl-4-imino-6-(methylsulfanyl)-1H-1,3,5-triazin-2-amine |
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| SMILES | CSC1=NC(=N)N=C(NC(C)(C)C)N1 |
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| InChI Identifier | InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) |
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| InChI Key | MWWBDLRPMWTLRX-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
- Heteroaromatic compound
- Azacycle
- Sulfenyl compound
- Thioether
- Secondary amine
- Amine
- Hydrocarbon derivative
- Primary amine
- 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-c94ae3154953c968ee2f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-1a9902eec482aa9428ed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9100000000-968b706fdba030faa3bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0490000000-effe02b0a2b31e5b4bb8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9110000000-e54a187e4eb78cd36838 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9500000000-a14af9f4cab451f2a544 | 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 | 51079 |
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| PubChem Compound ID | 13019211 |
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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 | |
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