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

• ChemBase ID: 116723
• Molecular Formular: C16H13BrN2S
• Molecular Mass: 345.25682
• Monoisotopic Mass: 343.99828143
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H13BrN2S/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: QCYJVHNPNNEWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986833
• PubChem SID: 162101647
• PubChem CID: 33678976

CALCULATED PROPERTIES

• Acid pKa: 7.820546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8077145
• LogD (pH = 7.4): 4.7809815
• Log P: 4.9163613
• Molar Refractivity: 88.6417 cm^3
• Polarizability: 35.146767 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.394

Product Information

• Purity: 95+%