1-(3-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 247726
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(ncc1c1ccccc1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)ncc1c1ccccc1
• InChI: InChI=1S/C16H14N2OS/c1-19-14-9-5-8-13(10-14)18-15(11-17-16(18)20)12-6-3-2-4-7-12/h2-11H,1H3,(H,17,20)
• InChIKey: MGRPQDYHNRJIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-methoxyphenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(3-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655465
• PubChem SID: 164303636
• PubChem CID: 4962047

CALCULATED PROPERTIES

• Acid pKa: 8.193667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3874311
• LogD (pH = 7.4): 3.3888931
• Log P: 3.4526
• Molar Refractivity: 92.9664 cm^3
• Polarizability: 34.02352 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.79

Product Information

• Purity: 95%