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

• ChemBase ID: 230789
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: c1(c([nH]c(n1)S)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]c(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/h3-10H,1-2H3,(H2,18,19,20)
• InChIKey: RSZJNDGSQUBMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4,5-bis(4-methylphenyl)-1H-imidazole-2-thiol
• Synonyms: 4,5-Di-p-tolyl-1,3-dihydro-imidazole-2-thione

Database IDs

• CAS Number: 73181-95-0
• MDL Number: MFCD06654917
• PubChem SID: 164286699
• PubChem CID: 2341201

CALCULATED PROPERTIES

• Acid pKa: 8.5629225
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.237589
• LogD (pH = 7.4): 5.231358
• Log P: 5.259378
• Molar Refractivity: 86.3562 cm^3
• Polarizability: 35.821625 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.688

Product Information

• Purity: 95%