1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea
| Internal ID | dee1106e-eb9a-4354-93f3-96c5b92482ed |
| Taxonomy | Organosulfur compounds > Thioureas |
| IUPAC Name | 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea |
| SMILES (Canonical) | CC1(CC(CC(C1)(C)CNC(=S)NC)NC(=S)NC)C |
| SMILES (Isomeric) | C[C@]1(C[C@@H](CC(C1)(C)C)NC(=S)NC)CNC(=S)NC |
| InChI | InChI=1S/C14H28N4S2/c1-13(2)6-10(18-12(20)16-5)7-14(3,8-13)9-17-11(19)15-4/h10H,6-9H2,1-5H3,(H2,15,17,19)(H2,16,18,20)/t10-,14-/m1/s1 |
| InChI Key | KEJFAGMNOBNFJR-QMTHXVAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H28N4S2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.17553926 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-3-1s5r-133-trimethyl-5-methylcarbamothioylaminocyclohexylmethylthiourea.jpg "2D Structure of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.44% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.30% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.05% | 91.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.74% | 95.17% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.28% | 88.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.42% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.58% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.41% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.27% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.25% | 94.00% |
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.
| Mentha pulegium |
| PubChem | 154496788 |
| LOTUS | LTS0102067 |
| wikiData | Q105140000 |