1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol

• ChemBase ID: 277826
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: n1(c(ncc1C(C)C)S)C1CC1
• Canonical SMILES: CC(c1cnc(n1C1CC1)S)C
• InChI: InChI=1S/C9H14N2S/c1-6(2)8-5-10-9(12)11(8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,10,12)
• InChIKey: CKEBNIBKCRIKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-cyclopropyl-5-isopropylimidazole-2-thiol
• Synonyms: 1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD19982434
• PubChem SID: 164333736
• PubChem CID: 54594765

CALCULATED PROPERTIES

• Acid pKa: 8.28961
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0451484
• LogD (pH = 7.4): 2.3498054
• Log P: 2.4085302
• Molar Refractivity: 52.7491 cm^3
• Polarizability: 20.362196 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%