1,3,5-Triazine-2(1H)-thione, 4,6-diamino- - ≥95% , CAS No.767-17-9

CAS: 767-17-9 Cat. No.: T1359230 Molecular Weight: 143.17 EC Number: 843-480-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=NC(=S)N=C(N1)N)N
• IUPAC Name: 2,6-diamino-1H-1,3,5-triazine-4-thione
• InChIKey: HRIJSYATNFJXHM-UHFFFAOYSA-N
• INCHI: 1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
• Molecular Weight: 143.17

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: Aminotriazines 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - Aminotriazine - Amino-1,3,5-triazine - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - 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: 143.170 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.027 Da
• Monoisotopic Mass: 143.027 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 184.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1