5-(4-methylphenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol

• ChemBase ID: 116704
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(S)ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C14H18N2S/c1-10(2)9-16-13(8-15-14(16)17)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,15,17)
• InChIKey: HXHBYPVIVKISPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1-(2-methylpropyl)imidazole-2-thiol
• Synonyms: 1-Isobutyl-5-(4-methylphenyl)-1H-imidazol-2-yl hydrosulfide

Database IDs

• MDL Number: MFCD16653086
• PubChem SID: 162102192
• PubChem CID: 33678916

CALCULATED PROPERTIES

• Acid pKa: 8.485532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0607796
• LogD (pH = 7.4): 4.146124
• Log P: 4.18086
• Molar Refractivity: 75.1917 cm^3
• Polarizability: 30.26739 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.419

Product Information

• Purity: 95+%