[(2-chlorophenyl)amino]thiourea

• ChemBase ID: 39691
• Molecular Formular: C7H8ClN3S
• Molecular Mass: 201.67652
• Monoisotopic Mass: 201.01274595
• SMILES: C(=S)(NNc1c(Cl)cccc1)N
• Canonical SMILES: NC(=S)NNc1ccccc1Cl
• InChI: InChI=1S/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
• InChIKey: FBZHHNIYVSQVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877-52-1
• MDL Number: MFCD03791140
• PubChem SID: 161002998
• PubChem CID: 2763328

CALCULATED PROPERTIES

• Acid pKa: 13.959552
• 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: 20.886568 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 186 °C; 183-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%