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

• ChemBase ID: 116730
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CC
• Canonical SMILES: CCn1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrN2S/c1-2-14-10(7-13-11(14)15)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,13,15)
• InChIKey: VIZTYUGVWFOATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655469
• PubChem SID: 162101864
• PubChem CID: 4962050

CALCULATED PROPERTIES

• Acid pKa: 7.7096124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.431624
• LogD (pH = 7.4): 3.3813777
• Log P: 3.548696
• Molar Refractivity: 68.7777 cm^3
• Polarizability: 27.421478 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.947
• Hydrophobicity(logP): 4.315

Product Information

• Purity: 95%; 95+%