1-(4-nitrophenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 8919
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1c[nH]c(=S)n1c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: S=c1[nH]ccn1c1ccc(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)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(4-nitrophenyl)-3H-imidazole-2-thione
• Synonyms: 1-(4-Nitrophenyl)imidazoline-2-thione

Database IDs

• CAS Number: 6857-35-8
• MDL Number: MFCD00060484
• PubChem SID: 160972226
• PubChem CID: 2760201

CALCULATED PROPERTIES

• Acid pKa: 9.868193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.343596
• LogD (pH = 7.4): 2.342249
• Log P: 2.3436131
• Molar Refractivity: 60.3345 cm^3
• Polarizability: 22.452566 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false