(3-nitrophenyl)thiourea

• ChemBase ID: 52173
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: N(C(=S)N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: NC(=S)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)
• InChIKey: HQEMUQNZGCZHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)thiourea
• IUPAC Traditional name: thiourea, 3-(nitrophenyl)-
• Synonyms: 1-(3-Nitrophenyl)-2-thiourea; N-(3-nitrophenyl)thiourea

Database IDs

• CAS Number: 709-72-8
• MDL Number: MFCD00060541
• PubChem SID: 162056936
• PubChem CID: 2754758

CALCULATED PROPERTIES

• Acid pKa: 9.280392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.707196
• LogD (pH = 7.4): 1.7018669
• Log P: 1.7072644
• Molar Refractivity: 54.9133 cm^3
• Polarizability: 19.746937 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C
• Hydrophobicity(logP): 1.136

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%