3-amino-1-(2,5-dichlorophenyl)thiourea

• ChemBase ID: 52094
• Molecular Formular: C7H7Cl2N3S
• Molecular Mass: 236.12158
• Monoisotopic Mass: 234.9737736
• SMILES: NNC(=S)Nc1c(ccc(c1)Cl)Cl
• Canonical SMILES: NNC(=S)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H7Cl2N3S/c8-4-1-2-5(9)6(3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: XBDSQQOEXKOZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,5-dichlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,5-dichlorophenyl)thiourea
• Synonyms: 4-(2,5-Dichlorophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 14580-30-4
• MDL Number: MFCD00041273
• PubChem SID: 162056857
• PubChem CID: 2758211

CALCULATED PROPERTIES

• Acid pKa: 9.12253
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.6724703
• LogD (pH = 7.4): 2.671073
• Log P: 2.6788938
• Molar Refractivity: 61.6823 cm^3
• Polarizability: 23.0698 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false