Showing Compound Card for Dimethyl-thiazole (CDB005376)

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Record Information
Version1.0
Created at2020-04-27 16:14:26 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005376
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethyl-thiazole
Description2,4-Dimethylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 4. The thiazole ring is a component of the vitamin thiamine (B1). Thiazoles are structurally like imidazoles, with the thiazole sulfur replaced by nitrogen. 2,4-Dimethylthiazole is strong base that is a colorless to pale yellow liquid to solid compound. 2,4-Dimethylthiazole has a roasted-barley, beefy, and coffee odor with a coffee taste. 2,4-Dimethylthiazole has been detected in coffee, black tea, tea leaf, roasted barley, bonito, passion fruit juice, cooked beef, grilled and roasted pork, and shellfish ( Ref:DOI ). This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods. 2,4-dimethylthiazole is synthesized from acetamide, phosphorus pentasulfide, and chloroacetone. 2,4-Dimethylthiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2, 4-DimethylthiazoleHMDB
2,4-Dimethyl-thiazoleHMDB
2,4-MethylthiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.18
Monoisotopic Molecular Weight113.0299
IUPAC Name2,4-dimethyl-1,3-thiazole
Traditional Name2,4-dimethylthiazole
CAS Registry Number541-58-2
SMILES
CC1=NC(C)=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI KeyOBSLLHNATPQFMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP1.69ALOGPS
logP0.89ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.3 m³·mol⁻¹ChemAxon
Polarizability12.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDimethyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-03k9-9300000000-65fcb76464c8abe10e62Spectrum
GC-MSDimethyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-00di-9200000000-a18ed77efb966501e17aSpectrum
GC-MSDimethyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-03k9-9300000000-65fcb76464c8abe10e62Spectrum
GC-MSDimethyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-00di-9200000000-a18ed77efb966501e17aSpectrum
Predicted GC-MSDimethyl-thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-8900000000-de813c920ea161ea4718Spectrum
Predicted GC-MSDimethyl-thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-dd60cba154fc65e896b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b0e8f4b655c19a80c2452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-9000000000-264904f6c6218fa3b79b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b15883242d949ee35ffc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-00482ad093e0a571f7f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-bbf34c9ae37002d0cb5d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-f451d9df11266a81ac172021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9400000000-14823c653bd989699e4d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-ac1e302d72a595ef77402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-8900000000-9dbe541bf7b4236dac0b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ml-9300000000-dcd6c42d53e8bccd54232021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-175ae77cc15950a2bac62021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032974
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010961
KNApSAcK IDNot Available
Chemspider ID10470
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10934
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available