4,5-bis(4-methylphenyl)-4H-imidazole-2-thiol

• ChemBase ID: 36562
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: N1=C(C(N=C1S)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1=NC(=NC1c1ccc(cc1)C)S
• InChI: InChI=1S/C17H16N2S/c1-11-3-7-13(8-4-11)15-16(19-17(20)18-15)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3,(H,18,20)
• InChIKey: HJCHOZPCVPIIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(4-methylphenyl)-4H-imidazole-2-thiol
• IUPAC Traditional name: 4,5-bis(4-methylphenyl)-4H-imidazole-2-thiol
• Synonyms: 4,5-Bis(4-methylphenyl)-4H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD12027838
• PubChem SID: 160999869
• PubChem CID: 25220246

CALCULATED PROPERTIES

• Acid pKa: 6.447841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9894547
• LogD (pH = 7.4): 4.251968
• Log P: 5.03421
• Molar Refractivity: 86.1871 cm^3
• Polarizability: 32.814625 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false