Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 21:01:31 UTC |
---|
Update Date | 2021-09-26 23:16:25 UTC |
---|
HMDB ID | HMDB0259083 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Tifenazoxide |
---|
Description | 6-chloro-3-[(1-methylcyclopropyl)amino]-2H-1λ⁶-thieno[3,2-e][1,2,4]thiadiazine-1,1-dione belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions. Based on a literature review very few articles have been published on 6-chloro-3-[(1-methylcyclopropyl)amino]-2H-1λ⁶-thieno[3,2-e][1,2,4]thiadiazine-1,1-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tifenazoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tifenazoxide 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 | CC1(CC1)N=C1NC2=C(SC(Cl)=C2)S(=O)(=O)N1 InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C9H10ClN3O2S2 |
---|
Average Molecular Weight | 291.77 |
---|
Monoisotopic Molecular Weight | 290.9902966 |
---|
IUPAC Name | 6-chloro-3-[(1-methylcyclopropyl)imino]-2H,3H,4H-1lambda6-thieno[3,2-e][1,2,4]thiadiazine-1,1-dione |
---|
Traditional Name | 6-chloro-3-[(1-methylcyclopropyl)imino]-2H,4H-1lambda6-thieno[3,2-e][1,2,4]thiadiazine-1,1-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(CC1)N=C1NC2=C(SC(Cl)=C2)S(=O)(=O)N1 |
---|
InChI Identifier | InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13) |
---|
InChI Key | KYSFUHHFTIGRJN-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Thiophenes |
---|
Sub Class | 2,3,5-trisubstituted thiophenes |
---|
Direct Parent | 2,3,5-trisubstituted thiophenes |
---|
Alternative Parents | |
---|
Substituents | - 2,3,5-trisubstituted thiophene
- Aryl chloride
- Aryl halide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Heteroaromatic compound
- Guanidine
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M+H]+ | 156.084 | 30932474 | DeepCCS | [M-H]- | 153.726 | 30932474 | DeepCCS | [M-2H]- | 186.652 | 30932474 | DeepCCS | [M+Na]+ | 162.177 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Tifenazoxide,1TMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C)CC1 | 2345.9 | Semi standard non polar | 33892256 | Tifenazoxide,1TMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C)CC1 | 2502.7 | Standard non polar | 33892256 | Tifenazoxide,1TMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C)CC1 | 4200.9 | Standard polar | 33892256 | Tifenazoxide,1TMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 2408.0 | Semi standard non polar | 33892256 | Tifenazoxide,1TMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 2553.9 | Standard non polar | 33892256 | Tifenazoxide,1TMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 4244.7 | Standard polar | 33892256 | Tifenazoxide,2TMS,isomer #1 | CC1(N=C2N([Si](C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 2266.3 | Semi standard non polar | 33892256 | Tifenazoxide,2TMS,isomer #1 | CC1(N=C2N([Si](C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 2585.9 | Standard non polar | 33892256 | Tifenazoxide,2TMS,isomer #1 | CC1(N=C2N([Si](C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C)CC1 | 3718.7 | Standard polar | 33892256 | Tifenazoxide,1TBDMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C(C)(C)C)CC1 | 2546.7 | Semi standard non polar | 33892256 | Tifenazoxide,1TBDMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C(C)(C)C)CC1 | 2757.0 | Standard non polar | 33892256 | Tifenazoxide,1TBDMS,isomer #1 | CC1(N=C2NS(=O)(=O)C3=C(C=C(Cl)S3)N2[Si](C)(C)C(C)(C)C)CC1 | 4222.4 | Standard polar | 33892256 | Tifenazoxide,1TBDMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 2590.0 | Semi standard non polar | 33892256 | Tifenazoxide,1TBDMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 2801.4 | Standard non polar | 33892256 | Tifenazoxide,1TBDMS,isomer #2 | CC1(N=C2NC3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 4330.3 | Standard polar | 33892256 | Tifenazoxide,2TBDMS,isomer #1 | CC1(N=C2N([Si](C)(C)C(C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 2674.3 | Semi standard non polar | 33892256 | Tifenazoxide,2TBDMS,isomer #1 | CC1(N=C2N([Si](C)(C)C(C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 3094.2 | Standard non polar | 33892256 | Tifenazoxide,2TBDMS,isomer #1 | CC1(N=C2N([Si](C)(C)C(C)(C)C)C3=C(SC(Cl)=C3)S(=O)(=O)N2[Si](C)(C)C(C)(C)C)CC1 | 3741.1 | Standard polar | 33892256 |
|
---|