(E)-6-methyl-4-((thiophen-2-ylmethylene)amino)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one , CAS No.292053-22-6

CAS: 292053-22-6 Cat. No.: E977996 Molecular Weight: 252.300 EC Number: 635-809-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NNC(=S)N(C1=O)/N=C/C2=CC=CS2
• IUPAC Name: 6-methyl-3-sulfanylidene-4-[(E)-thiophen-2-ylmethylideneamino]-2H-1,2,4-triazin-5-one
• InChIKey: AEIJIVSLBHKEDO-BJMVGYQFSA-N
• INCHI: 1S/C9H8N4OS2/c1-6-8(14)13(9(15)12-11-6)10-5-7-3-2-4-16-7/h2-5H,1H3,(H,12,15)/b10-5+
• Molecular Weight: 252.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Triazinethiones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinethiones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinethiones
• Alternative Parents: 1,2,4-triazines Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - 1,2,4-triazine - Heteroaromatic compound - Thiophene - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinethiones. These are compounds containing a triazine ring which bears a thioketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 252.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 252.014 Da
• Monoisotopic Mass: 252.014 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1