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

• ChemBase ID: 240117
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H13ClN2S/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: VWPLZCGHNRMBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358635
• PubChem SID: 164296027
• PubChem CID: 4868391

CALCULATED PROPERTIES

• Acid pKa: 7.870972
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.642775
• LogD (pH = 7.4): 4.6289315
• Log P: 4.751653
• Molar Refractivity: 85.8237 cm^3
• Polarizability: 34.393986 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.404

Product Information

• Purity: 95%