Showing Compound Card for Oxamyl (CDB006229)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:21:31 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006229
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameOxamyl
Descriptionoxamyl belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). Based on a literature review a significant number of articles have been published on oxamyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl esterChEBI
2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoximeChEBI
DioxamylChEBI
N',n'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acidChEBI
N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamideChEBI
S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidateChEBI
S-Methyl n',n'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidateChEBI
2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioate methyl esterGenerator
N',n'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidateGenerator
N,N-Dimethyl-a-methylcarbamoyloxyimino-a-(methylthio)acetamideGenerator
N,N-Dimethyl-α-methylcarbamoyloxyimino-α-(methylthio)acetamideGenerator
S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidic acidGenerator
S-Methyl n',n'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidic acidGenerator
N',n'-dimethyl-N-((methylcarbamoyl)oxy)-1- thiooxamimidateMeSH
Oxamyl 1211MeSH
Oxamyl 4509MeSH
Chemical FormulaC7H13N3O3S
Average Molecular Weight219.26
Monoisotopic Molecular Weight219.067762465
IUPAC Name[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate
Traditional Nameoxamyl
CAS Registry NumberNot Available
SMILES
CNC(=O)ON=C(SC)C(=O)N(C)C
InChI Identifier
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)
InChI KeyKZAUOCCYDRDERY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentTertiary carboxylic acid amides
Alternative Parents
Substituents
  • Tertiary carboxylic acid amide
  • Carboximidic acid derivative
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-0.16ALOGPS
logP0.32ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.67 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOxamyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOxamyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-9810000000-e8856cc7d6139e969bd42020-08-04View 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 IDHMDB0259885
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29356
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxamyl
METLIN IDNot Available
PubChem Compound31657
PDB IDNot Available
ChEBI ID38539
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 ]