3-amino-1-(2,4,6-trichlorophenyl)thiourea

• ChemBase ID: 52216
• Molecular Formular: C7H6Cl3N3S
• Molecular Mass: 270.56664
• Monoisotopic Mass: 268.93480125
• SMILES: NNC(=S)Nc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: NNC(=S)Nc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
• InChIKey: IPEREKAJLQANCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4,6-trichlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,4,6-trichlorophenyl)thiourea
• Synonyms: 4-(2,4,6-Trichlorophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206761-89-9
• MDL Number: MFCD00060566
• PubChem SID: 162056979
• PubChem CID: 2760688

CALCULATED PROPERTIES

• Acid pKa: 9.064218
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.276503
• LogD (pH = 7.4): 3.2740178
• Log P: 3.2829385
• Molar Refractivity: 66.4871 cm^3
• Polarizability: 25.016064 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-184°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false