2,4,6-trichlorobenzene-1-carbothioamide

• ChemBase ID: 52551
• Molecular Formular: C7H4Cl3NS
• Molecular Mass: 240.53736
• Monoisotopic Mass: 238.91300317
• SMILES: C(=S)(c1c(cc(cc1Cl)Cl)Cl)N
• Canonical SMILES: NC(=S)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H4Cl3NS/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H2,11,12)
• InChIKey: LYMOMIZZNLSQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,4,6-trichlorobenzenecarbothioamide
• Synonyms: 2,4,6-Trichlorothiobenzamide

Database IDs

• MDL Number: MFCD09025722
• PubChem SID: 162057314
• PubChem CID: 45040729

CALCULATED PROPERTIES

• Acid pKa: 9.672128
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5259159
• LogD (pH = 7.4): 3.5279455
• Log P: 3.5258896
• Molar Refractivity: 57.5417 cm^3
• Polarizability: 22.22621 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%