[(2,4-dichlorophenyl)amino]thiourea

• ChemBase ID: 40818
• Molecular Formular: C7H7Cl2N3S
• Molecular Mass: 236.12158
• Monoisotopic Mass: 234.9737736
• SMILES: C(=S)(NNc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: NC(=S)NNc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
• InChIKey: MROJTBCYRWJHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dichlorophenyl)amino]thiourea
• IUPAC Traditional name: (2,4-dichlorophenyl)aminothiourea
• Synonyms: 2-(2,4-Dichlorophenyl)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 13124-11-3
• MDL Number: MFCD03791186
• PubChem SID: 162045581
• PubChem CID: 4562873

CALCULATED PROPERTIES

• Acid pKa: 13.9528675
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.836328
• LogD (pH = 7.4): 2.8363283
• Log P: 2.8363283
• Molar Refractivity: 60.4237 cm^3
• Polarizability: 22.782188 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 186 °C; 185-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%