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

• ChemBase ID: 116729
• Molecular Formular: C13H15BrN2S
• Molecular Mass: 311.2406
• Monoisotopic Mass: 310.01393149
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CC(C)C
• Canonical SMILES: CC(Cn1c(S)ncc1c1ccc(cc1)Br)C
• InChI: InChI=1S/C13H15BrN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
• InChIKey: AWLKTAVLOGNGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(2-methylpropyl)imidazole-2-thiol
• Synonyms: 5-(4-bromophenyl)-1-isobutyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06371767
• PubChem SID: 162102410
• PubChem CID: 4961656

CALCULATED PROPERTIES

• Acid pKa: 7.8436685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3206224
• LogD (pH = 7.4): 4.3066206
• Log P: 4.4361916
• Molar Refractivity: 77.7733 cm^3
• Polarizability: 31.091307 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.919
• Hydrophobicity(logP): 5.243

Product Information

• Purity: 95%; 95+%