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

• ChemBase ID: 116728
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1C)S
• InChI: InChI=1S/C10H9BrN2S/c1-13-9(6-12-10(13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,14)
• InChIKey: AITWYEPLXUJOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655468
• PubChem SID: 162101802
• PubChem CID: 4962049

CALCULATED PROPERTIES

• Acid pKa: 7.632717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0691087
• LogD (pH = 7.4): 2.9990523
• Log P: 3.191888
• Molar Refractivity: 64.0291 cm^3
• Polarizability: 25.588799 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.606
• Hydrophobicity(logP): 3.786

Product Information

• Purity: 95%; 95+%