[(4-chlorophenyl)amino]thiourea

• ChemBase ID: 40820
• Molecular Formular: C7H8ClN3S
• Molecular Mass: 201.67652
• Monoisotopic Mass: 201.01274595
• SMILES: C(=S)(NNc1ccc(Cl)cc1)N
• Canonical SMILES: NC(=S)NNc1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClN3S/c8-5-1-3-6(4-2-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
• InChIKey: XJVVZHDEYSKSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)amino]thiourea
• IUPAC Traditional name: (4-chlorophenyl)aminothiourea
• Synonyms: 2-(4-Chlorophenyl)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 7382-41-4
• MDL Number: MFCD00456275
• PubChem SID: 162045583
• PubChem CID: 2763665

CALCULATED PROPERTIES

• Acid pKa: 13.9776125
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.2322834
• LogD (pH = 7.4): 2.2322836
• Log P: 2.2322836
• Molar Refractivity: 55.6189 cm^3
• Polarizability: 20.869516 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 200 °C; 190-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%