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

• ChemBase ID: 247028
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1(c(ncc1c1ccccc1)S)c1ccccc1
• Canonical SMILES: Sc1ncc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c18-15-16-11-14(12-7-3-1-4-8-12)17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
• InChIKey: WVWPIDMVMOHYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01429052
• PubChem SID: 164302938
• PubChem CID: 807871

CALCULATED PROPERTIES

• Acid pKa: 8.373062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6403344
• LogD (pH = 7.4): 3.6617937
• Log P: 3.7053
• Molar Refractivity: 86.5032 cm^3
• Polarizability: 31.56994 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.81

Product Information

• Purity: 95%