Isobutyl isothiocyanate
| Internal ID | d3d4c87e-90f3-4219-bc29-9e3b99cd855c |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanato-2-methylpropane |
| SMILES (Canonical) | CC(C)CN=C=S |
| SMILES (Isomeric) | CC(C)CN=C=S |
| InChI | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| InChI Key | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C5H9NS |
| Molecular Weight | 115.20 g/mol |
| Exact Mass | 115.04557046 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 2.80 |
| 591-82-2 |
| 1-Isothiocyanato-2-methylpropane |
| i-Butyl isothiocyanate |
| 2-Methylpropyl isothiocyanate |
| Isobutylisothiocyanate |
| Propane, 1-isothiocyanato-2-methyl- |
| 1-isothiocyanato-2-methyl-propane |
| Isothiocyanic acid, isobutyl ester |
| Isothiocyanic Acid Isobutyl Ester |
| EINECS 209-733-2 |
| 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 |
|---|---|---|---|---|---|
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 |
690 nM 690 nM |
EC50 EC50 |
PMID: 26263397
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 92.43% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.68% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.79% | 87.45% |
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.
| Brassica juncea |
| Sinapis alba |
| PubChem | 68960 |
| NPASS | NPC133836 |
| ChEMBL | CHEMBL3593941 |