1,3-Benzodioxol-5-yl(piperidin-1-yl)methanethione
PubChem CID: 347809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione, 77129-70-5, MLS000533230, CHEMBL1492484, NSC 406673, SMR000140668, NSC406673, Opera_ID_1929, Oprea1_734926, DTXSID50324420, BENZO[1,3]DIOXOL-5-YL-(PIPERIDIN-1-YL)METHANETHIONE, HMS2185H21, BDBM50401987, STK221442, AKOS000348423, NSC-406673, 1-(1,3-benzodioxol-5-ylcarbothioyl)piperidine, 1-(1,3-benzodioxol-5-ylcarbonothioyl)piperidine, AB00094723-01, AH-487/12049012, SR-01000451014, SR-01000451014-1 |
|---|---|
| Topological Polar Surface Area | 53.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02791, P08659, P00811, P51450, Q96KQ7, P43220, P63092, P27338, P21397 |
| Iupac Name | 1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione |
| Prediction Hob | 1.0 |
| Target Id | NPT582 |
| Xlogp | 2.6 |
| Molecular Formula | C13H15NO2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRKFQNCLGKIJKV-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.97 |
| Compound Name | 1,3-Benzodioxol-5-yl(piperidin-1-yl)methanethione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.082 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 249.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7389534705882346 |
| Inchi | InChI=1S/C13H15NO2S/c17-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)16-9-15-11/h4-5,8H,1-3,6-7,9H2 |
| Smiles | C1CCN(CC1)C(=S)C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all