2-Methylbutyl isothiocyanate
| Internal ID | d35a313b-9c44-48d9-80bd-24a987c34fb5 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanato-2-methylbutane |
| SMILES (Canonical) | CCC(C)CN=C=S |
| SMILES (Isomeric) | CCC(C)CN=C=S |
| InChI | InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3 |
| InChI Key | MKWQGOSIKKPMLW-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C6H11NS |
| Molecular Weight | 129.23 g/mol |
| Exact Mass | 129.06122053 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 3.30 |
| 4404-51-7 |
| 1-Isothiocyanato-2-methylbutane |
| 2-METHYLBUTylisoTHIOCYANATE |
| 2-Methylbutylisothiocyanat |
| SCHEMBL3123999 |
| DTXSID80963164 |
| 1-Isothiocyanato-2-methylbutane # |
| STR04869 |
| MFCD00060414 |
| AKOS009157805 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 94.25% | 96.61% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.05% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.32% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.09% | 87.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.32% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.65% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.09% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Cardamine heptaphylla |
| Cleome chrysantha |
| PubChem | 138225 |
| LOTUS | LTS0144466 |
| wikiData | Q82944978 |