| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:53:31 UTC |
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| Updated at | 2021-01-04 18:49:14 UTC |
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| CannabisDB ID | CDB005765 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-Thiocyanatodiphenylamine |
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| Description | 2-Thiocyanatodiphenylamine also known as (2-anilinophenyl) thiocyanate or 2-Anilinophenyl thiocyanate belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Thiocyanatodiphenylamine is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Thiocyanate 2-anilinophenyl ester | Generator | | Thiocyanate, O-anilinophenyl ester | Generator |
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| Chemical Formula | C13H10N2S |
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| Average Molecular Weight | 226.3 |
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| Monoisotopic Molecular Weight | 226.0565 |
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| IUPAC Name | {[2-(phenylamino)phenyl]sulfanyl}formonitrile |
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| Traditional Name | {[2-(phenylamino)phenyl]sulfanyl}formonitrile |
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| CAS Registry Number | Not Available |
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| SMILES | N#CSC1=CC=CC=C1NC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C13H10N2S/c14-10-16-13-9-5-4-8-12(13)15-11-6-2-1-3-7-11/h1-9,15H |
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| InChI Key | CMJVGJCIBWJCTK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thioethers |
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| Sub Class | Aryl thioethers |
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| Direct Parent | Aryl thioethers |
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| Alternative Parents | |
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| Substituents | - Aryl thioether
- Aniline or substituted anilines
- Benzenoid
- Monocyclic benzene moiety
- Sulfenyl compound
- Thiocyanate
- Secondary amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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-Thiocyanatodiphenylamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | Not Available |
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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 | 534147 |
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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 | 614515 |
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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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