[(2,4,6-trichlorophenyl)amino]thiourea

• ChemBase ID: 40821
• Molecular Formular: C7H6Cl3N3S
• Molecular Mass: 270.56664
• Monoisotopic Mass: 268.93480125
• SMILES: c1(NNC(=S)N)c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: NC(=S)NNc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-13-7(11)14/h1-2,12H,(H3,11,13,14)
• InChIKey: HLWGCUILUNSFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4,6-trichlorophenyl)amino]thiourea
• IUPAC Traditional name: (2,4,6-trichlorophenyl)aminothiourea
• Synonyms: 2-(2,4,6-Trichlorophenyl)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 14576-98-8
• MDL Number: MFCD03791188
• PubChem SID: 162045584
• PubChem CID: 2763666

CALCULATED PROPERTIES

• Acid pKa: 13.158965
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.4403727
• LogD (pH = 7.4): 3.4403722
• Log P: 3.440373
• Molar Refractivity: 65.2285 cm^3
• Polarizability: 24.727997 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 244 °C; 243-244°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%