1-cyclopropyl-4,5-dimethyl-1H-imidazole-2-thiol

• ChemBase ID: 253341
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c1(n(c(c(n1)C)C)C1CC1)S
• Canonical SMILES: Cc1nc(n(c1C)C1CC1)S
• InChI: InChI=1S/C8H12N2S/c1-5-6(2)10(7-3-4-7)8(11)9-5/h7H,3-4H2,1-2H3,(H,9,11)
• InChIKey: QOFPLXXNKMHEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4,5-dimethyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-cyclopropyl-4,5-dimethylimidazole-2-thiol
• Synonyms: 1-cyclopropyl-4,5-dimethyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD09040456
• PubChem SID: 164309251
• PubChem CID: 16227765

CALCULATED PROPERTIES

• Acid pKa: 8.282935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2680836
• LogD (pH = 7.4): 1.5929505
• Log P: 1.652405
• Molar Refractivity: 48.345 cm^3
• Polarizability: 18.445135 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%