2-Thiotriazone - ≥95% , CAS No.22052-04-6

CAS: 22052-04-6 Cat. No.: T1351283 Formula: C₃H₇N₃S Molecular Weight: 117.18 PubChem CID: 1897601

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1NCNC(=S)N1
• IUPAC Name: 1,3,5-triazinane-2-thione
• InChIKey: HBEQQDRAYMGDPU-UHFFFAOYSA-N
• INCHI: 1S/C3H7N3S/c7-3-5-1-4-2-6-3/h4H,1-2H2,(H2,5,6,7)
• Isomeric SMILES: C1NCNC(=S)N1
• PubChem CID: 1897601
• Molecular Weight: 117.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Thioureas Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,5-triazinane - Thiourea - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• 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: 117.180 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 117.036 Da
• Monoisotopic Mass: 117.036 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 74.200
• 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