N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide

• ChemBase ID: 116800
• Molecular Formular: C12H12FN3O2S
• Molecular Mass: 281.3059832
• Monoisotopic Mass: 281.06342586
• SMILES: n1(c(ncc1CO)S)CC(=O)Nc1ccc(F)cc1
• Canonical SMILES: OCc1cnc(n1CC(=O)Nc1ccc(cc1)F)S
• InChI: InChI=1S/C12H12FN3O2S/c13-8-1-3-9(4-2-8)15-11(18)6-16-10(7-17)5-14-12(16)19/h1-5,17H,6-7H2,(H,14,19)(H,15,18)
• InChIKey: QJPXWKUQBMDISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]acetamide
• Synonyms: N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]acetamide

Database IDs

• MDL Number: MFCD16653111
• PubChem SID: 162101763
• PubChem CID: 33679193

CALCULATED PROPERTIES

• Acid pKa: 7.4518647
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9779059
• LogD (pH = 7.4): 0.80025834
• Log P: 1.0635475
• Molar Refractivity: 72.6643 cm^3
• Polarizability: 26.87755 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.26

Product Information

• Purity: 95+%