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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:36:55 UTC

Update Date

2023-02-21 17:27:36 UTC

HMDB ID

HMDB0040073

Secondary Accession Numbers

HMDB40073

Metabolite Identification

Common Name

4,5-Dimethyl-2-propylthiazole

Description

4,5-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propyl-4,5-dimethyi-thiazole	HMDB
4,5-Dimethyl-2-propyl-1,3-thiazole	HMDB
4,5-Dimethyl-2-propyl-thiazole	HMDB

Chemical Formula

C₈H₁₃NS

Average Molecular Weight

155.261

Monoisotopic Molecular Weight

155.076870111

IUPAC Name

4,5-dimethyl-2-propyl-1,3-thiazole

Traditional Name

4,5-dimethyl-2-propyl-1,3-thiazole

CAS Registry Number

41981-72-0

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 Key

VCGGTZJUUXVOOJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040073)
Cell membrane (HMDB: HMDB0040073)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040073)

Source

Exogenous

Exogenous (HMDB: HMDB0040073)

Food

Food (HMDB: HMDB0040073)

Plant (HMDB: HMDB0040073)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040073)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	3.39	ALOGPS
logP	2.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	3.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.58 m³·mol⁻¹	ChemAxon
Polarizability	18.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.621	31661259
DarkChem	[M-H]-	130.08	31661259
DeepCCS	[M+H]+	140.966	30932474
DeepCCS	[M-H]-	138.177	30932474
DeepCCS	[M-2H]-	174.749	30932474
DeepCCS	[M+Na]+	150.02	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.7	32859911
AllCCS	[M+NH4]+	135.9	32859911
AllCCS	[M+Na]+	137.1	32859911
AllCCS	[M-H]-	135.6	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	139.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dimethyl-2-propylthiazole	CCCC1=NC(C)=C(C)S1	1481.7	Standard polar	33892256
4,5-Dimethyl-2-propylthiazole	CCCC1=NC(C)=C(C)S1	1145.8	Standard non polar	33892256
4,5-Dimethyl-2-propylthiazole	CCCC1=NC(C)=C(C)S1	1154.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6900000000-a39c7b3570049154ae78	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Positive-QTOF	splash10-0a4i-0900000000-8c33e5cc5d36f066a5b3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Positive-QTOF	splash10-0a4i-1900000000-1995aa909f5d21b8dd32	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Positive-QTOF	splash10-0gvo-9300000000-5dd4190a5b8602cc68e8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Negative-QTOF	splash10-0udi-2900000000-88e992b38a54b087a6f4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Negative-QTOF	splash10-0udi-3900000000-8951676abbb8163d1e2c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Negative-QTOF	splash10-001i-9000000000-b5797e38ccd2362050bc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Positive-QTOF	splash10-0a4i-0900000000-63a9bd3dba5de682928d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Positive-QTOF	splash10-06vi-2900000000-c581ba5714b04515b3b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Positive-QTOF	splash10-0a4i-9100000000-f5cc43e40941ad46db0a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 10V, Negative-QTOF	splash10-0udi-0900000000-7a718c81599c15eb7514	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 20V, Negative-QTOF	splash10-0udi-9800000000-fb7999db30a7564669d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-propylthiazole 40V, Negative-QTOF	splash10-07vi-9500000000-0e5918d956591c8c3ede	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019760

KNApSAcK ID

Not Available

Chemspider ID

454518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521080

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,5-Dimethyl-2-propylthiazole (HMDB0040073)

MOL for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

3D MOL for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

3D SDF for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

3D-SDF for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

PDB for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

3D PDB for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

SMILES for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

INCHI for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

Structure for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

3D Structure for HMDB0040073 (4,5-Dimethyl-2-propylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra