Aglaidithioduline
PubChem CID: 10266141
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| Compound Synonyms | Aglaidithioduline, (E)-3-methylsulfanyl-N-[4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butyl]prop-2-enamide, (E)-3-methylsulfanyl-N-(4-(((E)-3-methylsulfanylprop-2-enoyl)amino)butyl)prop-2-enamide, 261158-70-7 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-methylsulfanyl-N-[4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C12H20N2O2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOZZFXSEKXBXFS-NXZHAISVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.618 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.656 |
| Compound Name | Aglaidithioduline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.097 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1683155999999997 |
| Inchi | InChI=1S/C12H20N2O2S2/c1-17-9-5-11(15)13-7-3-4-8-14-12(16)6-10-18-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b9-5+,10-6+ |
| Smiles | CS/C=C/C(=O)NCCCCNC(=O)/C=C/SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients