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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:52 UTC
Update Date2021-09-26 22:53:09 UTC
HMDB IDHMDB0244999
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Description6-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
Thumb
Synonyms
ValueSource
2-ADHMTMeSH
Chemical FormulaC5H10N2S
Average Molecular Weight130.21
Monoisotopic Molecular Weight130.056469504
IUPAC Name6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Traditional Name6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CAS Registry NumberNot 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 KeyBATVOUKHGLKDGQ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,3-thiazines
Direct Parent1,3-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP0.78ALOGPS
logP0.73ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.87 m³·mol⁻¹ChemAxon
Polarizability13.93 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
DeepCCS[M+H]+133.44130932474
DeepCCS[M-H]-131.38330932474
DeepCCS[M-2H]-167.07230932474
DeepCCS[M+Na]+141.77530932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amineCC1CCN=C(N)S12195.3Standard polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amineCC1CCN=C(N)S11152.7Standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amineCC1CCN=C(N)S11252.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1CC1CCN=C(N[Si](C)(C)C)S11411.3Semi standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1CC1CCN=C(N[Si](C)(C)C)S11232.6Standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TMS,isomer #1CC1CCN=C(N[Si](C)(C)C)S12326.3Standard polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S11481.6Semi standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S11366.4Standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TMS,isomer #1CC1CCN=C(N([Si](C)(C)C)[Si](C)(C)C)S12009.9Standard polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1CC1CCN=C(N[Si](C)(C)C(C)(C)C)S11617.7Semi standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1CC1CCN=C(N[Si](C)(C)C(C)(C)C)S11413.2Standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,1TBDMS,isomer #1CC1CCN=C(N[Si](C)(C)C(C)(C)C)S12562.4Standard polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S11845.6Semi standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S11758.3Standard non polar33892256
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine,2TBDMS,isomer #1CC1CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12153.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-9300000000-6b9ef5fe295f6300f0e12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 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 - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 10V, Positive-QTOFsplash10-001i-0900000000-f59a02f8049ad81309c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 20V, Positive-QTOFsplash10-053r-8900000000-85c47d580fd77339a3032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 40V, Positive-QTOFsplash10-0a4i-9000000000-8ca573564f1b8b424a2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 10V, Negative-QTOFsplash10-004i-0900000000-d45d10265899aee57ee92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 20V, Negative-QTOFsplash10-0a4i-9200000000-59fd7ab917d7f689d9de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine 40V, Negative-QTOFsplash10-0a4i-9000000000-580eb67cb1fdfddaecfc2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1534
PDB IDNot Available
ChEBI ID91610
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. 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 ]