triphenyl-1H-imidazole-2-thiol

• ChemBase ID: 232639
• Molecular Formular: C21H16N2S
• Molecular Mass: 328.43014
• Monoisotopic Mass: 328.10341952
• SMILES: c1(nc(c(n1c1ccccc1)c1ccccc1)c1ccccc1)S
• Canonical SMILES: Sc1nc(c(n1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H16N2S/c24-21-22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(21)18-14-8-3-9-15-18/h1-15H,(H,22,24)
• InChIKey: RBUNNVGISZJUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: triphenylimidazole-2-thiol
• Synonyms: 1,4,5-triphenyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 2349-59-9
• MDL Number: MFCD01804038
• PubChem SID: 164288549
• PubChem CID: 807387

CALCULATED PROPERTIES

• Acid pKa: 8.502971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7808943
• LogD (pH = 7.4): 5.7566876
• Log P: 5.7888
• Molar Refractivity: 111.2674 cm^3
• Polarizability: 42.68916 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.308

Product Information

• Purity: 95%