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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:05 UTC

Update Date

2021-09-26 23:03:08 UTC

HMDB ID

HMDB0251252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diethylthiocarbamic acid methyl ester

Description

N,N-diethylmethoxycarbothioamide belongs to the class of organic compounds known as thiocarbamic acid esters. These are organic compounds containing a functional group with the general structure R1OC(=S)N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl). Based on a literature review very few articles have been published on N,N-diethylmethoxycarbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethylthiocarbamic acid methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethylthiocarbamic acid methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diethylthiocarbamate methyl ester	Generator
Me-DTC	MeSH
Methyl diethyldithiocarbamate	MeSH
Diethyldithiocarbamate methyl ester	MeSH

Chemical Formula

C₆H₁₃NOS

Average Molecular Weight

147.24

Monoisotopic Molecular Weight

147.071785217

IUPAC Name

N,N-diethylmethoxycarbothioamide

Traditional Name

N,N-diethylmethoxycarbothioamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=S)OC

InChI Identifier

InChI=1S/C6H13NOS/c1-4-7(5-2)6(9)8-3/h4-5H2,1-3H3

InChI Key

JEUZJMXPVCUAMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiocarbamic acid esters. These are organic compounds containing a functional group with the general structure R1OC(=S)N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thiocarbamic acid derivatives

Direct Parent

Thiocarbamic acid esters

Alternative Parents

Substituents

Thiocarbamic acid ester
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	1.57	ALOGPS
logP	1.64	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.37 m³·mol⁻¹	ChemAxon
Polarizability	16.16 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	125.901	30932474
DeepCCS	[M-H]-	122.605	30932474
DeepCCS	[M-2H]-	159.354	30932474
DeepCCS	[M+Na]+	134.461	30932474
AllCCS	[M+H]+	133.9	32859911
AllCCS	[M+H-H2O]+	130.0	32859911
AllCCS	[M+NH4]+	137.6	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	132.6	32859911
AllCCS	[M+Na-2H]-	135.7	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethylthiocarbamic acid methyl ester	CCN(CC)C(=S)OC	1800.0	Standard polar	33892256
Diethylthiocarbamic acid methyl ester	CCN(CC)C(=S)OC	1128.0	Standard non polar	33892256
Diethylthiocarbamic acid methyl ester	CCN(CC)C(=S)OC	1191.8	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 - Diethylthiocarbamic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9500000000-b48af4bb763c30e961c8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylthiocarbamic acid methyl ester 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 - Diethylthiocarbamic acid methyl ester 10V, Positive-QTOF	splash10-00kb-1900000000-2558c736dbf75b6a001a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylthiocarbamic acid methyl ester 20V, Positive-QTOF	splash10-01b9-8900000000-9b819995e8efa161ad4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylthiocarbamic acid methyl ester 40V, Positive-QTOF	splash10-05fu-9000000000-f5af68f3c316610e8752	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylthiocarbamic acid methyl ester 10V, Negative-QTOF	splash10-03dj-2900000000-3ce735ced742d173abb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylthiocarbamic acid methyl ester 20V, Negative-QTOF	splash10-03ej-7900000000-e1f5c1a5359d7bb510e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylthiocarbamic acid methyl ester 40V, Negative-QTOF	splash10-006x-9000000000-f60a5d2176e3c2ab9b3c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8416440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diethylthiocarbamic acid methyl ester (HMDB0251252)

MOL for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

3D MOL for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

3D SDF for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

3D-SDF for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

PDB for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

3D PDB for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

SMILES for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

INCHI for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

Structure for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

3D Structure for HMDB0251252 (Diethylthiocarbamic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra