5-(4-bromophenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol

• ChemBase ID: 116731
• Molecular Formular: C12H11BrN2S
• Molecular Mass: 295.19814
• Monoisotopic Mass: 293.98263136
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CC=C
• Canonical SMILES: C=CCn1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrN2S/c1-2-7-15-11(8-14-12(15)16)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,16)
• InChIKey: QBTQKJANMPUOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(prop-2-en-1-yl)imidazole-2-thiol
• Synonyms: 1-allyl-5-(4-bromophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986838
• PubChem SID: 162102196
• PubChem CID: 33678991

CALCULATED PROPERTIES

• Acid pKa: 7.7402735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8131957
• LogD (pH = 7.4): 3.7653024
• Log P: 3.923138
• Molar Refractivity: 73.1918 cm^3
• Polarizability: 29.08793 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.268

Product Information

• Purity: 95+%