(2,6-dichloropyridin-3-yl)thiourea

• ChemBase ID: 297126
• Molecular Formular: C6H5Cl2N3S
• Molecular Mass: 222.095
• Monoisotopic Mass: 220.95812354
• SMILES: c1cc(nc(c1NC(=S)N)Cl)Cl
• Canonical SMILES: NC(=S)Nc1ccc(nc1Cl)Cl
• InChI: InChI=1S/C6H5Cl2N3S/c7-4-2-1-3(5(8)11-4)10-6(9)12/h1-2H,(H3,9,10,12)
• InChIKey: BUCIELRKJVZURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-3-yl)thiourea
• IUPAC Traditional name: 2,6-dichloropyridin-3-ylthiourea
• Synonyms: N-(2,6-Dichloro-3-pyridyl)thiourea

Database IDs

• MDL Number: MFCD22682806
• PubChem SID: 180682657
• PubChem CID: 73995147

CALCULATED PROPERTIES

• Acid pKa: 9.140562
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.197957
• LogD (pH = 7.4): 2.190623
• Log P: 2.1980515
• Molar Refractivity: 57.1639 cm^3
• Polarizability: 20.899664 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%