4-(Ethylthio)-1,3,5-triazin-2-amine - ≥95% , CAS No.1030520-58-1

CAS: 1030520-58-1 Cat. No.: E1063725 Molecular Weight: 156.2 PubChem CID: 25220381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCSC1=NC=NC(=N1)N
• IUPAC Name: 4-ethylsulfanyl-1,3,5-triazin-2-amine
• InChIKey: AVBKNGJOMAVMNK-UHFFFAOYSA-N
• INCHI: 1S/C5H8N4S/c1-2-10-5-8-3-7-4(6)9-5/h3H,2H2,1H3,(H2,6,7,8,9)
• Isomeric SMILES: CCSC1=NC=NC(=N1)N
• PubChem CID: 25220381
• Molecular Weight: 156.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl-2-thio-S-triazines
• Alternative Parents: Aminotriazines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-2-thio-s-triazine - Aryl thioether - Amino-1,3,5-triazine - Aminotriazine - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-2-thio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a S-alkyl 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: 156.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.047 Da
• Monoisotopic Mass: 156.047 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.600
• 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