({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)carbonitrile

• ChemBase ID: 129843
• Molecular Formular: C10H9ClN4S
• Molecular Mass: 252.72326
• Monoisotopic Mass: 252.02364499
• SMILES: Clc1ncc(cc1)CN1/C(=N\C#N)/SCC1
• Canonical SMILES: N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
• InChIKey: HOKKPVIRMVDYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)carbonitrile
• IUPAC Traditional name: thiacloprid
• Synonyms: [3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide; Thiacloprid

Database IDs

• CAS Number: 111988-49-9
• PubChem SID: 162224129
• PubChem CID: 115224
• CHEBI ID: 39176
• CHEMBL: 451432
• Chemspider ID: 103099
• DrugBank ID: DB08620
• KEGG ID: C18512
• Unique Ingredient Identifier: DSV3A944A4
• Wikipedia Title: Thiacloprid

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0569935
• LogD (pH = 7.4): 2.05705
• Log P: 2.0570507
• Molar Refractivity: 67.0453 cm^3
• Polarizability: 24.672617 Å^3
• Polar Surface Area: 52.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 185 mg/L at 20°C in water
• Apperance: Yellowish crystalline solid
• Melting Point: 136°C
• Density: 1.46 g·cm^-3 at 20 °C