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

• ChemBase ID: 252853
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1(c(ncc1c1ccccc1)S)C1CC1
• Canonical SMILES: Sc1ncc(n1C1CC1)c1ccccc1
• InChI: InChI=1S/C12H12N2S/c15-12-13-8-11(14(12)10-6-7-10)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,15)
• InChIKey: OOKLTVQKMMNYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691185
• PubChem SID: 164308763
• PubChem CID: 12008723

CALCULATED PROPERTIES

• Acid pKa: 8.28932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7785578
• LogD (pH = 7.4): 2.8364596
• Log P: 2.8887
• Molar Refractivity: 63.6175 cm^3
• Polarizability: 25.912329 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%