5-(trifluoromethyl)pyrimidine-2-carbothioamide

• ChemBase ID: 803802
• Molecular Formular: C6H4F3N3S
• Molecular Mass: 207.1762696
• Monoisotopic Mass: 207.0078028
• SMILES: c1(cnc(nc1)C(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)c1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3S/c7-6(8,9)3-1-11-5(4(10)13)12-2-3/h1-2H,(H2,10,13)
• InChIKey: CYBDIZIFIAXJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidine-2-carbothioamide
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidine-2-carbothioamide
• Synonyms: 5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOTHIOAMIDE

CALCULATED PROPERTIES

• Acid pKa: 10.628375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2126323
• LogD (pH = 7.4): 1.212468
• Log P: 1.2126346
• Molar Refractivity: 45.4262 cm^3
• Polarizability: 16.040092 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%