1-(4-chlorophenyl)-3-(N-nitrocarbamimidoyl)thiourea

• ChemBase ID: 41886
• Molecular Formular: C8H8ClN5O2S
• Molecular Mass: 273.69942
• Monoisotopic Mass: 273.0087232
• SMILES: c1(ccc(cc1)Cl)NC(=S)NC(=N)N[N+](=O)[O-]
• Canonical SMILES: S=C(Nc1ccc(cc1)Cl)NC(=N)N[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClN5O2S/c9-5-1-3-6(4-2-5)11-8(17)12-7(10)13-14(15)16/h1-4H,(H4,10,11,12,13,17)
• InChIKey: RGNQRJOCGKIULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(N-nitrocarbamimidoyl)thiourea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(N-nitrocarbamimidoyl)thiourea
• Synonyms: 1-(4-Chlorophenyl)-3-[imino(nitroamino)methyl]-thiourea; 1-(4-chlorophenyl)-3-[imino(nitroamino)methyl]thiourea

Database IDs

• MDL Number: MFCD08056646
• PubChem SID: 162046649
• PubChem CID: 15323465

CALCULATED PROPERTIES

• Acid pKa: 9.271397
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.5106895
• LogD (pH = 7.4): 2.5060127
• Log P: 2.5114837
• Molar Refractivity: 80.2164 cm^3
• Polarizability: 25.368391 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%