5-phenyl-1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 239925
• Molecular Formular: C18H18N2S
• Molecular Mass: 294.41392
• Monoisotopic Mass: 294.11906959
• SMILES: n1(c(ncc1c1ccccc1)S)c1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1n1c(S)ncc1c1ccccc1)C
• InChI: InChI=1S/C18H18N2S/c1-13(2)15-10-6-7-11-16(15)20-17(12-19-18(20)21)14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)
• InChIKey: OVUDRTFUKOHJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-isopropylphenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(2-isopropylphenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06357886
• PubChem SID: 164295835
• PubChem CID: 4868385

CALCULATED PROPERTIES

• Acid pKa: 8.463281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.834713
• LogD (pH = 7.4): 4.863464
• Log P: 4.8993
• Molar Refractivity: 100.694 cm^3
• Polarizability: 37.02481 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.237

Product Information

• Purity: 95%