[(3,4-dichlorophenyl)amino]thiourea

• ChemBase ID: 39692
• Molecular Formular: C7H7Cl2N3S
• Molecular Mass: 236.12158
• Monoisotopic Mass: 234.9737736
• SMILES: C(=S)(NNc1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: NC(=S)NNc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
• InChIKey: KFDCINBRGZTQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)amino]thiourea
• IUPAC Traditional name: (3,4-dichlorophenyl)aminothiourea
• Synonyms: 2-(3,4-Dichlorophenyl)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 13124-09-9
• MDL Number: MFCD00792560
• PubChem SID: 161002999
• PubChem CID: 3759638

CALCULATED PROPERTIES

• Acid pKa: 13.978984
• 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: 22.803682 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173°C; 219 - 220 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%