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

• ChemBase ID: 247401
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: c1(n(c(c(n1)C)C)C1CCCCC1)S
• Canonical SMILES: Cc1nc(n(c1C)C1CCCCC1)S
• InChI: InChI=1S/C11H18N2S/c1-8-9(2)13(11(14)12-8)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H,12,14)
• InChIKey: JKXZUQDKXIQSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655422
• PubChem SID: 164303311
• PubChem CID: 4962035

CALCULATED PROPERTIES

• Acid pKa: 8.443771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.601995
• LogD (pH = 7.4): 2.9419084
• Log P: 2.9861112
• Molar Refractivity: 62.148 cm^3
• Polarizability: 23.971628 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.339

Product Information

• Purity: 95%