Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 16:29:55 UTC |
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Update Date | 2021-09-26 23:11:40 UTC |
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HMDB ID | HMDB0256178 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine |
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Description | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine, also known as 6H-6-imino-(2,3,4,5-tetrahydropyrimido)(1,2-c)-(1,3)benzothiazine, belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydro-2h-pyrimido[1,2-c][1,3]benzothiazin-6-imine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine 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. |
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Structure | N=C1SC2=CC=CC=C2C2=NCCCN12 InChI=1S/C11H11N3S/c12-11-14-7-3-6-13-10(14)8-4-1-2-5-9(8)15-11/h1-2,4-5,12H,3,6-7H2 |
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Synonyms | Value | Source |
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3,4-Dihydro-2H,6H-pyrimido(1,2-c)(1,3)benzothiazin-6-imine | HMDB | 6H-6-Imino-(2,3,4,5-tetrahydropyrimido)(1,2-c)-(1,3)benzothiazine | HMDB |
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Chemical Formula | C11H11N3S |
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Average Molecular Weight | 217.29 |
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Monoisotopic Molecular Weight | 217.06736854 |
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IUPAC Name | 9-thia-3,7-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,10,12-tetraen-8-imine |
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Traditional Name | 9-thia-3,7-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,10,12-tetraen-8-imine |
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CAS Registry Number | Not Available |
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SMILES | N=C1SC2=CC=CC=C2C2=NCCCN12 |
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InChI Identifier | InChI=1S/C11H11N3S/c12-11-14-7-3-6-13-10(14)8-4-1-2-5-9(8)15-11/h1-2,4-5,12H,3,6-7H2 |
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InChI Key | JNENSSREQFBZGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazines |
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Sub Class | Not Available |
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Direct Parent | Benzothiazines |
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Alternative Parents | |
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Substituents | - Benzothiazine
- Aryl thioether
- Meta-thiazine
- Hydropyrimidine
- Imidolactam
- 1,4,5,6-tetrahydropyrimidine
- Benzenoid
- Isothiourea
- Amidine
- Carboxylic acid amidine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Hydrocarbon derivative
- Imine
- Organic nitrogen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TMS,isomer #1 | C[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 2214.7 | Semi standard non polar | 33892256 | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TMS,isomer #1 | C[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 1995.5 | Standard non polar | 33892256 | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TMS,isomer #1 | C[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 3287.3 | Standard polar | 33892256 | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 2374.5 | Semi standard non polar | 33892256 | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 2231.7 | Standard non polar | 33892256 | 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2C2=NCCCN12 | 3383.0 | Standard polar | 33892256 |
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