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

• ChemBase ID: 118589
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1(c(ncc1c1ccccc1)S)CC
• Canonical SMILES: CCn1c(S)ncc1c1ccccc1
• InChI: InChI=1S/C11H12N2S/c1-2-13-10(8-12-11(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,14)
• InChIKey: PQMVYAZFMXJQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655471
• PubChem SID: 162102600
• PubChem CID: 4962052

CALCULATED PROPERTIES

• Acid pKa: 8.361268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6640298
• LogD (pH = 7.4): 2.734933
• Log P: 2.7799435
• Molar Refractivity: 61.1549 cm^3
• Polarizability: 24.8092 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.322
• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%; 95+%