1-benzyl-4,5-diphenyl-1H-imidazole-2-thiol

• ChemBase ID: 233012
• Molecular Formular: C22H18N2S
• Molecular Mass: 342.45672
• Monoisotopic Mass: 342.11906959
• SMILES: n1(c(nc(c1c1ccccc1)c1ccccc1)S)Cc1ccccc1
• Canonical SMILES: Sc1nc(c(n1Cc1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H18N2S/c25-22-23-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)24(22)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,23,25)
• InChIKey: QGUSHJCAUFUUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,5-diphenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-benzyl-4,5-diphenylimidazole-2-thiol
• Synonyms: 1-benzyl-4,5-diphenyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 15061-34-4
• MDL Number: MFCD04632083
• PubChem SID: 164288922
• PubChem CID: 3745446

CALCULATED PROPERTIES

• Acid pKa: 8.471163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.166737
• LogD (pH = 7.4): 6.146506
• Log P: 6.1806846
• Molar Refractivity: 105.7831 cm^3
• Polarizability: 43.70752 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 6.184

Product Information

• Purity: 95%