Showing Compound Card for Thiophanate-methyl (CDB006239)

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Record Information
Version1.0
Created at2020-07-28 20:22:06 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006239
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameThiophanate-methyl
DescriptionThiophanate-methyl, also known as methyl thiophanate or methylthiofanic acid, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Thiophanate-methyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Bis(3-(methoxycarbonyl)-2-thioureido)benzeneChEBI
1,2-Bis(methoxycarbonylthioureido)benzeneChEBI
1,2-Di-(3-methoxycarbonyl-2-thioureido)benzeneChEBI
Dimethyl 4,4'-(O-phenylene)bis(3-thioallophanate)ChEBI
Dimethyl N,n'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamateChEBI
Dimethyl N,n'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]ChEBI
Methyl thiophanateChEBI
MethylthiofanateChEBI
MethylthiophanateChEBI
O-Bis(3-methoxycarbonyl-2-thioureido)benzeneChEBI
Dimethyl 4,4'-(O-phenylene)bis(3-thioallophanic acid)Generator
Dimethyl N,n'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamic acidGenerator
Dimethyl N,n'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamic acid]Generator
Methyl thiophanic acidGenerator
Methylthiofanic acidGenerator
Methylthiophanic acidGenerator
Thiophanic acid-methylGenerator
Cercobin m 70MeSH
Dimethylphenylene bis-thioallophanateMeSH
ThiophanateMeSH
Dimethylphenylene bis thioallophanateMeSH
MildothaneMeSH
Bis-thioallophanate, dimethylphenyleneMeSH
Cercobin m-70MeSH
Thiophanate methylMeSH
Cercobin m70MeSH
Chemical FormulaC12H14N4O4S2
Average Molecular Weight342.394
Monoisotopic Molecular Weight342.045646336
IUPAC Namemethyl N-{[2-({[(methoxycarbonyl)amino]methanethioyl}amino)phenyl]carbamothioyl}carbamate
Traditional Namezyban
CAS Registry Number23564-05-8
SMILES
COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
InChI Identifier
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChI KeyQGHREAKMXXNCOA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.57ALOGPS
logP2.78ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.5 m³·mol⁻¹ChemAxon
Polarizability33.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThiophanate-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSThiophanate-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-001m-0493000000-9206bd309beff0fefcd72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-001j-0692000000-181d532e1d669a8b39532020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0udi-0900000000-04ba0cfb08ba0f0d14ed2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0udi-0900000000-fa1543d36d143517e0762020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0udi-0900000000-12b59ca94144d9c8552e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0006-0239000000-e04c531367d91a9db3cb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0udi-0910000000-67902a0d481dfdebca272020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0udi-0900000000-7efcc2fc958d0975d8702020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-0udi-0900000000-eef649baa1d657401cbd2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 28V, positivesplash10-0udi-0900000000-6a3e84442d9748f38f902020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0002-0900000000-5797ac3e11dd48f289222020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-066r-1900000000-154dfa6211b96dcbf00b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-05mk-0900000000-c60fb4df2799cc31230a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-052b-0900000000-a6e1d001b11feaadae822021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-052b-0900000000-02ac28374832932d3f312021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0900000000-abe097dd1b3cccb658ea2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-0900000000-b1bfab9fbf58ee6059e22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0udi-1900000000-7fd6e318ca5e49d6883b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0udi-3900000000-1c5b759187e151a2ca672021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0069000000-42b2b7d1fe773f7c71a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0mji-2191000000-5e4ad4f9e36741f393992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-6890000000-07aa9f75bd43da357cc82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-6797000000-f9d5a25515c64f560fd92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06di-4971000000-bccd4bec96ce78b2b40f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-9850000000-055d02c535528ae533cb2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0259025
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2297683
KEGG Compound IDC14432
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiophanate-methyl
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35014
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 ]