(2,4,5-trichlorophenyl)thiourea

• ChemBase ID: 52217
• Molecular Formular: C7H5Cl3N2S
• Molecular Mass: 255.552
• Monoisotopic Mass: 253.92390221
• SMILES: N(C(=S)N)c1c(cc(c(c1)Cl)Cl)Cl
• Canonical SMILES: NC(=S)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3N2S/c8-3-1-5(10)6(2-4(3)9)12-7(11)13/h1-2H,(H3,11,12,13)
• InChIKey: MEDSQLVNGCCGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trichlorophenyl)thiourea
• IUPAC Traditional name: 2,4,5-trichlorophenylthiourea
• Synonyms: 1-(2,4,5-Trichlorophenyl)-2-thiourea

Database IDs

• CAS Number: 90617-76-8
• MDL Number: MFCD00060431
• PubChem SID: 162056980
• PubChem CID: 2760689

CALCULATED PROPERTIES

• Acid pKa: 9.099537
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.5793102
• LogD (pH = 7.4): 3.571257
• Log P: 3.5794144
• Molar Refractivity: 62.003 cm^3
• Polarizability: 23.588753 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false