1,5-bis(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116698
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)C
• InChI: InChI=1S/C17H16N2S/c1-12-3-7-14(8-4-12)16-11-18-17(20)19(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,18,20)
• InChIKey: VCORWRWJRSGBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1,5-bis(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1,5-bis(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986814
• PubChem SID: 162101850
• PubChem CID: 33678897

CALCULATED PROPERTIES

• Acid pKa: 8.4493685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5716443
• LogD (pH = 7.4): 4.6027226
• Log P: 4.6397
• Molar Refractivity: 96.5856 cm^3
• Polarizability: 35.093758 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.058

Product Information

• Purity: 95+%