Showing Compound Card for Thiacloprid (CDB006237)

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Record Information
Version1.0
Created at2020-07-28 20:21:58 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006237
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameThiacloprid
Descriptionthiacloprid, also known as calypso, belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. Based on a literature review a significant number of articles have been published on thiacloprid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(3-((6-Chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamideChEBI
CalypsoChEBI
3-((6-Chloro-3-pyridinyl)methyl)-2-thiazolidinylidene cyanamideMeSH
Chemical FormulaC10H9ClN4S
Average Molecular Weight252.72
Monoisotopic Molecular Weight252.0236452
IUPAC Name({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)formonitrile
Traditional Namethiacloprid
CAS Registry NumberNot Available
SMILES
ClC1=NC=C(CN2CCSC2=NC#N)C=C1
InChI Identifier
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
InChI KeyHOKKPVIRMVDYPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct Parent2-halopyridines
Alternative Parents
Substituents
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Thiazolidine
  • Heteroaromatic compound
  • Isothiourea
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Imine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.91ALOGPS
logP2.06ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.05 m³·mol⁻¹ChemAxon
Polarizability24.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThiacloprid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSThiacloprid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0udi-0090000000-9a70d75f2c1d45be8ba32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-004i-0920000000-ddfe600bca99c098ce2f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-004i-0900000000-52edb300a793133738552020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-004i-0900000000-81012131a1d196f5c8a12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-004i-0900000000-db9a1c9ad08dc6d9d5652020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 17V, positivesplash10-004i-0940000000-2f77b6358c5f3860ca242020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 7V, positivesplash10-0udi-0090000000-7841fc9c4645f0ba560d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 15V, positivesplash10-0ufr-0790000000-ecec54b7d45ade7ec24f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 22V, positivesplash10-004i-0900000000-fc0dfcf30957e43b7f952020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 30V, positivesplash10-004i-0900000000-f0fcc92453088af876002020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 37V, positivesplash10-004i-1900000000-bb25106b8b5a8dbbc6542020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 45V, positivesplash10-004i-5900000000-456cadecaddf78067fed2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 17V, positivesplash10-004i-0940000000-4d2287c5c1531705b4e32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-9a70d75f2c1d45be8ba32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0920000000-ddfe600bca99c098ce2f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-81012131a1d196f5c8a12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-004i-0900000000-7a1ac4732d364619d27d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0940000000-2f77b6358c5f3860ca242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0090000000-7841fc9c4645f0ba560d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-08-04View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258967
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21865404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiacloprid
METLIN IDNot Available
PubChem Compound115224
PDB IDNot Available
ChEBI ID39175
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]