3-amino-1-(2,4-dichlorophenyl)thiourea

• ChemBase ID: 33240
• Molecular Formular: C7H7Cl2N3S
• Molecular Mass: 236.12158
• Monoisotopic Mass: 234.9737736
• SMILES: C(=S)(Nc1c(cc(cc1)Cl)Cl)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: PEWKSNLNCRYBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4-dichlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,4-dichlorophenyl)thiourea
• Synonyms: 4-(2,4-Dichlorophenyl)-3-thiosemicarbazide; N-(2,4-Dichlorophenyl)hydrazinecarbothioamide; 4-(2,4-二氯苯)-3-氨基硫脲

Database IDs

• CAS Number: 13124-11-3
• EC Number: 000-000-0
• MDL Number: MFCD00041272
• Beilstein Number: 651150
• PubChem SID: 160996547
• PubChem CID: 1810299

CALCULATED PROPERTIES

• Acid pKa: 9.244059
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.6724944
• LogD (pH = 7.4): 2.6729484
• Log P: 2.6788938
• Molar Refractivity: 61.6823 cm^3
• Polarizability: 23.071228 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C; 167-170°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98+%