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

• ChemBase ID: 253419
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: c1(nc(c(n1CCCC)C)C)S
• Canonical SMILES: CCCCn1c(S)nc(c1C)C
• InChI: InChI=1S/C9H16N2S/c1-4-5-6-11-8(3)7(2)10-9(11)12/h4-6H2,1-3H3,(H,10,12)
• InChIKey: AWSAKJFXJHSTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040494
• PubChem SID: 164309329
• PubChem CID: 9989941

CALCULATED PROPERTIES

• Acid pKa: 8.490028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1123705
• LogD (pH = 7.4): 2.4695764
• Log P: 2.5107396
• Molar Refractivity: 55.0074 cm^3
• Polarizability: 21.016758 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%