1-(4-fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 35966
• Molecular Formular: C12H13FN2S
• Molecular Mass: 236.3084232
• Monoisotopic Mass: 236.07834765
• SMILES: C1(=NC(C=CN1c1ccc(cc1)F)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2S/c1-12(2)7-8-15(11(16)14-12)10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H,14,16)
• InChIKey: RYTFVWUDBSGFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(4-Fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027427
• PubChem SID: 160999273
• PubChem CID: 25220151

CALCULATED PROPERTIES

• Acid pKa: 6.628667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4949834
• LogD (pH = 7.4): 2.9630506
• Log P: 3.5434654
• Molar Refractivity: 67.5304 cm^3
• Polarizability: 25.002348 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