5-methyl-4-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 235930
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(c([nH]c1S)C)c1ccccc1
• Canonical SMILES: Sc1nc(c([nH]1)C)c1ccccc1
• InChI: InChI=1S/C10H10N2S/c1-7-9(12-10(13)11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13)
• InChIKey: IPAKKGNEAWAPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-methyl-5-phenyl-3H-imidazole-2-thiol
• Synonyms: 5-methyl-4-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD22196475
• PubChem SID: 164291840
• PubChem CID: 16763414

CALCULATED PROPERTIES

• Acid pKa: 8.470692
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7401938
• LogD (pH = 7.4): 2.8289936
• Log P: 2.86487
• Molar Refractivity: 56.4098 cm^3
• Polarizability: 22.972933 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%