1-benzyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116721
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H13N3O2S/c20-19(21)14-8-4-7-13(9-14)15-10-17-16(22)18(15)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,22)
• InChIKey: HKCOHNLIPUUJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-benzyl-5-(3-nitrophenyl)imidazole-2-thiol
• Synonyms: 1-benzyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986832
• PubChem SID: 162102103
• PubChem CID: 33678968

CALCULATED PROPERTIES

• Acid pKa: 7.7368803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9883964
• LogD (pH = 7.4): 3.928951
• Log P: 4.0875926
• Molar Refractivity: 88.3436 cm^3
• Polarizability: 34.36093 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.568

Product Information

• Purity: 95+%