1-(4-nitrophenyl)-3-phenylthiourea

• ChemBase ID: 52168
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: N(C(=S)Nc1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: S=C(Nc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O2S/c17-16(18)12-8-6-11(7-9-12)15-13(19)14-10-4-2-1-3-5-10/h1-9H,(H2,14,15,19)
• InChIKey: NNWRRGBHDKYELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-phenylthiourea
• IUPAC Traditional name: 1-(4-nitrophenyl)-3-phenylthiourea
• Synonyms: 1-(4-Nitrophenyl)-3-phenyl-2-thiourea

Database IDs

• CAS Number: 7669-49-0
• MDL Number: MFCD00024626
• PubChem SID: 162056931
• PubChem CID: 2760214

CALCULATED PROPERTIES

• Acid pKa: 7.9893117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9471729
• LogD (pH = 7.4): 3.8498166
• Log P: 3.948509
• Molar Refractivity: 81.3684 cm^3
• Polarizability: 29.316875 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false