5-Amino-6-chloro-2-(trifluoromethyl)pyrimidine-4(3H)-thione , CAS No.1598-59-0

CAS: 1598-59-0 Cat. No.: A1301220 Molecular Weight: 229.61

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1(=C(NC(=NC1=S)C(F)(F)F)Cl)N
• IUPAC Name: 5-amino-6-chloro-2-(trifluoromethyl)-1H-pyrimidine-4-thione
• InChIKey: JXDFDKSHBPFNSD-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClF3N3S/c6-2-1(10)3(13)12-4(11-2)5(7,8)9/h10H2,(H,11,12,13)
• Molecular Weight: 229.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidinethiones Aminopyrimidines and derivatives Hydropyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Halopyrimidine - Pyrimidinethione - Aryl chloride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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: 229.610 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 228.969 Da
• Monoisotopic Mass: 228.969 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 319.000
• 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