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

• ChemBase ID: 248438
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1(c(ncc1c1ccccc1)S)C
• Canonical SMILES: Cn1c(S)ncc1c1ccccc1
• InChI: InChI=1S/C10H10N2S/c1-12-9(7-11-10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,13)
• InChIKey: XGMUOBZHQAVQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25433-13-0
• MDL Number: MFCD01429053
• PubChem SID: 164304348
• PubChem CID: 716690

CALCULATED PROPERTIES

• Acid pKa: 8.315101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.301918
• LogD (pH = 7.4): 2.3734527
• Log P: 2.4231355
• Molar Refractivity: 56.4063 cm^3
• Polarizability: 22.962248 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%