| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:50:18 UTC |
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| Updated at | 2021-01-04 18:49:12 UTC |
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| CannabisDB ID | CDB005733 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-(Propylamino)benzothiazole |
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| Description | 2-(Propylamino)benzothiazole or N-Propyl-1,3-benzothiazol-2-amine belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-(Propylamino)benzothiazole is one of several structural isomers of propylaminobenzothiazole wherein the propylamino group is substituted at different positions of benzothiazole. 2-(Propylamino)benzothiazole is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C10H12N2S |
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| Average Molecular Weight | 192.28 |
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| Monoisotopic Molecular Weight | 192.0721 |
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| IUPAC Name | N-(2,3-dihydro-1,3-benzothiazol-2-ylidene)propan-1-amine |
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| Traditional Name | N-(3H-1,3-benzothiazol-2-ylidene)propan-1-amine |
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| CAS Registry Number | Not Available |
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| SMILES | CCCN=C1NC2=CC=CC=C2S1 |
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| InChI Identifier | InChI=1S/C10H12N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,11,12) |
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| InChI Key | GYOABOCBMBUFQN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 2-(Propylamino)benzothiazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 514315 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 591620 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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