3-amino-1-(3-nitrophenyl)thiourea

• ChemBase ID: 52170
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: NNC(=S)Nc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: NNC(=S)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-2-1-3-6(4-5)11(12)13/h1-4H,8H2,(H2,9,10,14)
• InChIKey: XGLWDVPGYUSGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-nitrophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-nitrophenyl)thiourea
• Synonyms: 4-(3-Nitrophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 79925-03-4
• MDL Number: MFCD00060573
• PubChem SID: 162056933
• PubChem CID: 3959463

CALCULATED PROPERTIES

• Acid pKa: 9.2478285
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4043877
• LogD (pH = 7.4): 1.4048934
• Log P: 1.4107888
• Molar Refractivity: 59.3974 cm^3
• Polarizability: 21.182816 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false