2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 116784
• Molecular Formular: C10H11BrN2S
• Molecular Mass: 271.17674
• Monoisotopic Mass: 269.98263136
• SMILES: C1(=NCCN1)SCc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C10H11BrN2S/c11-9-3-1-8(2-4-9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
• InChIKey: PGUAWLBBYSHSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(4-bromobenzyl)thio]-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD16661058
• PubChem SID: 162101986
• PubChem CID: 1711664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8025429
• LogD (pH = 7.4): 1.952321
• Log P: 3.1326687
• Molar Refractivity: 64.5513 cm^3
• Polarizability: 24.668434 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.083

Product Information

• Purity: 95+%
• Salt Data: HBr