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

• ChemBase ID: 249277
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c1(n(c(c(n1)C)C)C1CCCC1)S
• Canonical SMILES: Cc1nc(n(c1C)C1CCCC1)S
• InChI: InChI=1S/C10H16N2S/c1-7-8(2)12(10(13)11-7)9-5-3-4-6-9/h9H,3-6H2,1-2H3,(H,11,13)
• InChIKey: MDTFIYLCTDKVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655666
• PubChem SID: 164305187
• PubChem CID: 4962237

CALCULATED PROPERTIES

• Acid pKa: 8.398927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1573744
• LogD (pH = 7.4): 2.4935868
• Log P: 2.5415423
• Molar Refractivity: 57.547 cm^3
• Polarizability: 22.128727 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%