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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:55 UTC
Update Date2023-02-21 17:27:36 UTC
HMDB IDHMDB0040073
Secondary Accession Numbers
  • HMDB40073
Metabolite Identification
Common Name4,5-Dimethyl-2-propylthiazole
Description4,5-Dimethyl-2-propylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 4,5-Dimethyl-2-propylthiazole has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 4,5-dimethyl-2-propylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-propylthiazole.
Structure
Data?1677000456
Synonyms
ValueSource
2-Propyl-4,5-dimethyi-thiazoleHMDB
4,5-Dimethyl-2-propyl-1,3-thiazoleHMDB
4,5-Dimethyl-2-propyl-thiazoleHMDB
Chemical FormulaC8H13NS
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
IUPAC Name4,5-dimethyl-2-propyl-1,3-thiazole
Traditional Name4,5-dimethyl-2-propyl-1,3-thiazole
CAS Registry Number41981-72-0
SMILES
CCCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeyVCGGTZJUUXVOOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.39ALOGPS
logP2.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.58 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.62131661259
DarkChem[M-H]-130.0831661259
DeepCCS[M+H]+140.96630932474
DeepCCS[M-H]-138.17730932474
DeepCCS[M-2H]-174.74930932474
DeepCCS[M+Na]+150.0230932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-139.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dimethyl-2-propylthiazoleCCCC1=NC(C)=C(C)S11481.7Standard polar33892256
4,5-Dimethyl-2-propylthiazoleCCCC1=NC(C)=C(C)S11145.8Standard non polar33892256
4,5-Dimethyl-2-propylthiazoleCCCC1=NC(C)=C(C)S11154.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-6900000000-a39c7b3570049154ae782016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Positive-QTOFsplash10-0a4i-0900000000-8c33e5cc5d36f066a5b32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Positive-QTOFsplash10-0a4i-1900000000-1995aa909f5d21b8dd322016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Positive-QTOFsplash10-0gvo-9300000000-5dd4190a5b8602cc68e82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Negative-QTOFsplash10-0udi-2900000000-88e992b38a54b087a6f42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Negative-QTOFsplash10-0udi-3900000000-8951676abbb8163d1e2c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Negative-QTOFsplash10-001i-9000000000-b5797e38ccd2362050bc2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Positive-QTOFsplash10-0a4i-0900000000-63a9bd3dba5de682928d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Positive-QTOFsplash10-06vi-2900000000-c581ba5714b04515b3b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Positive-QTOFsplash10-0a4i-9100000000-f5cc43e40941ad46db0a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Negative-QTOFsplash10-0udi-0900000000-7a718c81599c15eb75142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Negative-QTOFsplash10-0udi-9800000000-fb7999db30a7564669d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Negative-QTOFsplash10-07vi-9500000000-0e5918d956591c8c3ede2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019760
KNApSAcK IDNot Available
Chemspider ID454518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521080
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .