1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 248446
• Molecular Formular: C16H13FN2S
• Molecular Mass: 284.3512232
• Monoisotopic Mass: 284.07834765
• SMILES: n1(c(cnc1S)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H13FN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)
• InChIKey: ABPABGANBOFUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-benzyl-5-(4-fluorophenyl)imidazole-2-thiol
• Synonyms: 1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655541
• PubChem SID: 164304356
• PubChem CID: 4962104

CALCULATED PROPERTIES

• Acid pKa: 7.8799148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1772847
• LogD (pH = 7.4): 4.169648
• Log P: 4.2903104
• Molar Refractivity: 81.2353 cm^3
• Polarizability: 32.165077 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.834

Product Information

• Purity: 95%