6-(4-fluorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 114338
• Molecular Formular: C10H7FN2OS
• Molecular Mass: 222.2387832
• Monoisotopic Mass: 222.02631207
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C10H7FN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
• InChIKey: VQADNNGVUZCZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(4-fluorophenyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-(4-fluorophenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• MDL Number: MFCD01011739
• PubChem SID: 162099172
• PubChem CID: 13072797

CALCULATED PROPERTIES

• Acid pKa: 8.06025
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4740047
• LogD (pH = 7.4): 1.3903869
• Log P: 1.475185
• Molar Refractivity: 59.8597 cm^3
• Polarizability: 22.243055 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.658

Product Information

• Purity: 95+%