Showing Compound Card for Buprofezin (CDB006262)

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Record Information
Version1.0
Created at2020-07-28 20:23:33 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006262
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBuprofezin
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(Tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-oneChEBI
BuprofezinChEBI
ApplaudMeSH
2-Tert-butylimino-3-isopropyl-5-phenyl-3,4,5,6-tetrahydro-2H-1,3,5-thiadiazin-4-oneMeSH
Chemical FormulaC16H23N3OS
Average Molecular Weight305.44
Monoisotopic Molecular Weight305.156183547
IUPAC Name2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one
Traditional Namebuprofezin
CAS Registry NumberNot Available
SMILES
CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C
InChI Identifier
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChI KeyPRLVTUNWOQKEAI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiadiazinanes
Sub ClassNot Available
Direct ParentThiadiazinanes
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Thiadiazinane
  • Benzenoid
  • Isothiourea
  • Carbonic acid derivative
  • Urea
  • Carboximidamide
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen 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
logP3.71ALOGPS
logP3.87ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-0.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.2 m³·mol⁻¹ChemAxon
Polarizability33.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBuprofezin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBuprofezin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a4i-9400000000-9e22451644bfd0a0fee72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-9500000000-ad741593c97e27a822bc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0293000000-fb9d75b191fa07d925e92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-7930000000-7d08da219acaab43cf8f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-9400000000-59ac408d7d3ca6c757792021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-9400000000-1b9b67200cf68288f4b92021-09-20View 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
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-08bf6c283e68515698b62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-2295000000-6c8a623f4831ed52980c2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-9620000000-718e274bf38a8a64a3ea2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-0b6faeed5ee0790687ce2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-4900000000-e4d0fa13bf1e60432f8e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-8332cda3d51d6d02cb4e2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50367
PDB IDNot Available
ChEBI ID3218
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 ]