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

• ChemBase ID: 116585
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: n1(c(ncc1)S)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Sc1nccn1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15)
• InChIKey: NAHKZPQOMYCQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986800
• PubChem SID: 162101721
• PubChem CID: 2760201

CALCULATED PROPERTIES

• Acid pKa: 7.3691907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.073673
• LogD (pH = 7.4): 1.9034426
• Log P: 2.2103
• Molar Refractivity: 68.8142 cm^3
• Polarizability: 22.348448 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.477

Product Information

• Purity: 95+%