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

• ChemBase ID: 6227
• Molecular Formular: C10H9ClN4S
• Molecular Mass: 252.72326
• Monoisotopic Mass: 252.02364499
• SMILES: c1cc(Cl)ncc1CN1CCS/C/1=N\C#N
• 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/b14-10-
• InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}carbonitrile; ({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)carbonitrile
• IUPAC Traditional name: C10H9ClN4S; thiacloprid
• Synonyms: {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide; [3-(6-Chloro-3-pyridinylmethyl)-2-thiazolidinylidene]cyanamide; Thiacloprid; [3-(6-氯-3-吡啶基甲基)-噻唑啉-2-亚基]氰胺; 噻虫啉

Database IDs

• CAS Number: 111988-49-9
• MDL Number: MFCD02101042
• PubChem SID: 160969652; 24863606; 99445091
• PubChem CID: 115224

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 1.91
• LOG S: -2.74
• Solubility (Water): 4.58e-01 g/l

PROPERTIES

Safety Information

• RTECS: GS6093749
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/22-52/53
• Safety Statements: 60
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H9ClN4S

DETAILS

DrugBank - DB08620

Drug information: experimental

Sigma Aldrich - 37905

Legal Information
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