| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:51:10 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043364 |
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| Identification |
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| Common Name | cybutrynesulfoxide |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| N-Tert-butyl-4-(cyclopropylimino)-6-methanesulphinyl-1,4-dihydro-1,3,5-triazin-2-amine | Generator |
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| Chemical Formula | C11H19N5OS |
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| Average Molecular Mass | 269.370 g/mol |
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| Monoisotopic Mass | 269.131 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1,4-dihydro-1,3,5-triazin-2-amine |
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| Traditional Name | N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1H-1,3,5-triazin-2-amine |
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| SMILES | CS(=O)C1=NC(=NC2CC2)N=C(NC(C)(C)C)N1 |
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| InChI Identifier | InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)18(4)17/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) |
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| InChI Key | VZKQTLMMAWDPBI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Triazines |
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| Sub Class | Aminotriazines |
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| Direct Parent | Aminotriazines |
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| Alternative Parents | |
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| Substituents | - Amino-1,3,5-triazine
- Aminotriazine
- Secondary aliphatic/aromatic amine
- 1,3,5-triazine
- Heteroaromatic compound
- Sulfoxide
- Secondary amine
- Azacycle
- Sulfinyl compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-d6ff78344b811b2e0587 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3290000000-dd465f961f57114df8c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-7900000000-f6a9915853be93daa149 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-1090000000-05aefb10f28961a390ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9110000000-6d51800a6df04f58c6ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-022j-9400000000-04653c1ef999a33ddd47 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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