| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:36:24 UTC |
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| Updated at | 2022-09-09 10:36:24 UTC |
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| NP-MRD ID | NP0283370 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | n-(6-methanesulfinylhexyl)-6-(methylsulfanyl)hexane-1-carbamimidic acid |
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| Description | 6-Methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. n-(6-methanesulfinylhexyl)-6-(methylsulfanyl)hexane-1-carbamimidic acid is found in Diptychocarpus strictus. 6-Methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CSCCCCCCNC(=O)NCCCCCCS(C)=O InChI=1S/C15H32N2O2S2/c1-20-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-21(2)19/h3-14H2,1-2H3,(H2,16,17,18) |
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| Synonyms | | Value | Source |
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| 6-Methylsulphinyl-6'-methylthio-N,n'-di-N-hexylurea | Generator |
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| Chemical Formula | C15H32N2O2S2 |
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| Average Mass | 336.5500 Da |
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| Monoisotopic Mass | 336.19052 Da |
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| IUPAC Name | 3-(6-methanesulfinylhexyl)-1-[6-(methylsulfanyl)hexyl]urea |
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| Traditional Name | 3-(6-methanesulfinylhexyl)-1-[6-(methylsulfanyl)hexyl]urea |
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| CAS Registry Number | Not Available |
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| SMILES | CSCCCCCCNC(=O)NCCCCCCS(C)=O |
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| InChI Identifier | InChI=1S/C15H32N2O2S2/c1-20-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-21(2)19/h3-14H2,1-2H3,(H2,16,17,18) |
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| InChI Key | QOIKVUAQMGLXCY-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic carbonic acids and derivatives |
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| Sub Class | Ureas |
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| Direct Parent | Ureas |
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| Alternative Parents | |
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| Substituents | - Urea
- Sulfoxide
- Dialkylthioether
- Sulfenyl compound
- Sulfinyl compound
- Thioether
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| 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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