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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:06:52 UTC

Update Date

2021-09-26 22:53:09 UTC

HMDB ID

HMDB0244999

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

Description

6-methyl-1,3-thiazinan-2-imine belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds. Based on a literature review very few articles have been published on 6-methyl-1,3-thiazinan-2-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyl-5,6-dihydro-4h-1,3-thiazin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 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
2-ADHMT	MeSH

Chemical Formula

C₅H₁₀N₂S

Average Molecular Weight

130.21

Monoisotopic Molecular Weight

130.056469504

IUPAC Name

6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

Traditional Name

6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

CAS Registry Number

Not Available

SMILES

CC1CCN=C(N)S1

InChI Identifier

InChI=1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)

InChI Key

BATVOUKHGLKDGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiazines

Sub Class

1,3-thiazines

Direct Parent

1,3-thiazines

Alternative Parents

Substituents

Meta-thiazine
Isothiourea
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.78	ALOGPS
logP	0.73	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.87 m³·mol⁻¹	ChemAxon
Polarizability	13.93 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
DeepCCS	[M+H]+	133.441	30932474
DeepCCS	[M-H]-	131.383	30932474
DeepCCS	[M-2H]-	167.072	30932474
DeepCCS	[M+Na]+	141.775	30932474
AllCCS	[M+H]+	125.8	32859911
AllCCS	[M+H-H2O]+	121.1	32859911
AllCCS	[M+NH4]+	130.2	32859911
AllCCS	[M+Na]+	131.4	32859911
AllCCS	[M-H]-	128.8	32859911
AllCCS	[M+Na-2H]-	131.5	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	CC1CCN=C(N)S1	2195.3	Standard polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	CC1CCN=C(N)S1	1152.7	Standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	CC1CCN=C(N)S1	1252.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1	CC1CCN=C(N[Si](C)(C)C)S1	1411.3	Semi standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1	CC1CCN=C(N[Si](C)(C)C)S1	1232.6	Standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1	CC1CCN=C(N[Si](C)(C)C)S1	2326.3	Standard polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1	CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S1	1481.6	Semi standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1	CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S1	1366.4	Standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1	CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S1	2009.9	Standard polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1	CC1CCN=C(N[Si](C)(C)C(C)(C)C)S1	1617.7	Semi standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1	CC1CCN=C(N[Si](C)(C)C(C)(C)C)S1	1413.2	Standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1	CC1CCN=C(N[Si](C)(C)C(C)(C)C)S1	2562.4	Standard polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1	CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	1845.6	Semi standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1	CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	1758.3	Standard non polar	33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1	CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	2153.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9300000000-6b9ef5fe295f6300f0e1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 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 - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 10V, Positive-QTOF	splash10-001i-0900000000-f59a02f8049ad81309c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 20V, Positive-QTOF	splash10-053r-8900000000-85c47d580fd77339a303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 40V, Positive-QTOF	splash10-0a4i-9000000000-8ca573564f1b8b424a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 10V, Negative-QTOF	splash10-004i-0900000000-d45d10265899aee57ee9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 20V, Negative-QTOF	splash10-0a4i-9200000000-59fd7ab917d7f689d9de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 40V, Negative-QTOF	splash10-0a4i-9000000000-580eb67cb1fdfddaecfc	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

1480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1534

PDB ID

Not Available

ChEBI ID

91610

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 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (HMDB0244999)

MOL for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

3D MOL for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

3D SDF for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

3D-SDF for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

PDB for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

3D PDB for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

SMILES for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

INCHI for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

Structure for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

3D Structure for HMDB0244999 (6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra