| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-10-03 16:32:59 UTC |
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| Update Date | 2020-06-04 20:40:48 UTC |
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| BMDB ID | BMDB0063607 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | desmetryn |
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| Description | Desmetryn, also known as semeron, 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. Desmetryn is a very strong basic compound (based on its pKa). |
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| 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 Weight | 213.3 |
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| Monoisotopic Molecular Weight | 213.104816677 |
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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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| CAS Registry Number | 1014-69-3 |
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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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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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