1-(2-methylpropyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 248458
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1(c(ncc1c1ccccc1)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)ncc1c1ccccc1)C
• InChI: InChI=1S/C13H16N2S/c1-10(2)9-15-12(8-14-13(15)16)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,14,16)
• InChIKey: PXWQPEXSBNCAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-methylpropyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-isobutyl-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655543
• PubChem SID: 164304368
• PubChem CID: 4962106

CALCULATED PROPERTIES

• Acid pKa: 8.440333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.552445
• LogD (pH = 7.4): 3.629336
• Log P: 3.6674387
• Molar Refractivity: 70.1505 cm^3
• Polarizability: 28.50325 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%