4-Methyl-6-(trifluoromethyl)pyrimidine-2-thiol - ≥98% , CAS No.78018-17-4

CAS: 78018-17-4 Cat. No.: M698662 Molecular Weight: 194.18 PubChem CID: 673683

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=S)N1)C(F)(F)F
• IUPAC Name: 6-methyl-4-(trifluoromethyl)-1H-pyrimidine-2-thione
• InChIKey: KKAFDOIDJWXCHG-UHFFFAOYSA-N
• INCHI: 1S/C6H5F3N2S/c1-3-2-4(6(7,8)9)11-5(12)10-3/h2H,1H3,(H,10,11,12)
• Isomeric SMILES: CC1=CC(=NC(=S)N1)C(F)(F)F
• PubChem CID: 673683
• Molecular Weight: 194.18

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: Pyrimidinethiones
• Alternative Parents: 2-Thiopyrimidines Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinethione - Thiopyrimidine - 2-thiopyrimidine - Hydropyrimidine - Heteroaromatic compound - Azacycle - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. 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: 194.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 194.013 Da
• Monoisotopic Mass: 194.013 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 277.000
• 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