1-(3,4-difluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36498
• Molecular Formular: C12H12F2N2S
• Molecular Mass: 254.2988864
• Monoisotopic Mass: 254.06892583
• SMILES: C1(=NC(C=CN1c1cc(c(cc1)F)F)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H12F2N2S/c1-12(2)5-6-16(11(17)15-12)8-3-4-9(13)10(14)7-8/h3-7H,1-2H3,(H,15,17)
• InChIKey: LFRSCZODDFPBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(3,4-Difluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027774
• PubChem SID: 160999805
• PubChem CID: 25220182

CALCULATED PROPERTIES

• Acid pKa: 6.347694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6789322
• LogD (pH = 7.4): 2.9313948
• Log P: 3.630235
• Molar Refractivity: 67.7468 cm^3
• Polarizability: 24.708895 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false