4-(3-nitrophenyl)-1-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 232355
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: c1(n(cc(n1)c1cc([N+](=O)[O-])ccc1)c1ccccc1)S
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cn(c(n1)S)c1ccccc1
• InChI: InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
• InChIKey: DZJQPKKLPUCNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(3-nitrophenyl)-1-phenylimidazole-2-thiol
• Synonyms: 4-(3-Nitro-phenyl)-1-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04621689
• PubChem SID: 164288265
• PubChem CID: 3482844

CALCULATED PROPERTIES

• Acid pKa: 7.773063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.276571
• LogD (pH = 7.4): 4.145336
• Log P: 4.2938
• Molar Refractivity: 93.5784 cm^3
• Polarizability: 33.29798 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.564

Product Information

• Purity: 95%