6-amino-2-(trifluoromethyl)pyrimidine-4-thiol

• ChemBase ID: 117109
• Molecular Formular: C5H4F3N3S
• Molecular Mass: 195.1655696
• Monoisotopic Mass: 195.0078028
• SMILES: c1(nc(cc(n1)N)S)C(F)(F)F
• Canonical SMILES: Nc1cc(S)nc(n1)C(F)(F)F
• InChI: InChI=1S/C5H4F3N3S/c6-5(7,8)4-10-2(9)1-3(12)11-4/h1H,(H3,9,10,11,12)
• InChIKey: BSRRXKAVFSMKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(trifluoromethyl)pyrimidine-4-thiol
• IUPAC Traditional name: 6-amino-2-(trifluoromethyl)pyrimidine-4-thiol
• Synonyms: 6-amino-2-(trifluoromethyl)pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD21092017
• PubChem SID: 162102008
• PubChem CID: 56724849

CALCULATED PROPERTIES

• Acid pKa: 6.395233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1192095
• LogD (pH = 7.4): 1.2571551
• Log P: 2.1692798
• Molar Refractivity: 41.6941 cm^3
• Polarizability: 14.164146 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.16276

Product Information

• Purity: 95%