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

• ChemBase ID: 297196
• Molecular Formular: C6H5Br2N3S
• Molecular Mass: 310.997
• Monoisotopic Mass: 308.85709218
• SMILES: c1cc(nc(c1NC(=S)N)Br)Br
• Canonical SMILES: NC(=S)Nc1ccc(nc1Br)Br
• InChI: InChI=1S/C6H5Br2N3S/c7-4-2-1-3(5(8)11-4)10-6(9)12/h1-2H,(H3,9,10,12)
• InChIKey: JYUVZMXPLAAKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682809
• PubChem SID: 180682727
• PubChem CID: 73995160

CALCULATED PROPERTIES

• Acid pKa: 9.12522
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4980593
• LogD (pH = 7.4): 2.490464
• Log P: 2.498157
• Molar Refractivity: 62.3617 cm^3
• Polarizability: 22.935656 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-232°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: 97+%