Pyrrolidine-5-thione, 3,3-dimethyl-2-[5-(methylthio)-3,4-dihydro-2,3,3-trimethyl-2(2H)pyrrolyl]methylene-
PubChem CID: 5376501
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| Compound Synonyms | DEVKRQMTMRYYMJ-YFHOEESVSA-N, (5Z)-4,4-Dimethyl-5-([2,3,3-trimethyl-5-(methylsulfanyl)-3,4-dihydro-2H-pyrrol-2-yl]methylene)-2-pyrrolidinethione #, Pyrrolidine-5-thione, 3,3-dimethyl-2-[5-(methylthio)-3,4-dihydro-2,3,3-trimethyl-2(2H)pyrrolyl]methylene- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC2)C1 |
| Deep Smiles | CSC=NCCC5)C)C))C)/C=CNC=S)CC5C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Imidothioesters |
| Scaffold Graph Node Level | SC1CCC(CC2CCCN2)N1 |
| Classyfire Subclass | Imidothiolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-4,4-dimethyl-5-[(4,4,5-trimethyl-2-methylsulfanyl-3H-pyrrol-5-yl)methylidene]pyrrolidine-2-thione |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24N2S2 |
| Scaffold Graph Node Bond Level | S=C1CCC(=CC2CCC=N2)N1 |
| Inchi Key | DEVKRQMTMRYYMJ-YFHOEESVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,3-dimethyl-2-[5-(methylthio )-3,4-dihydro-2,3,3-trimethyl-2(2h)pyrrolyl]methylene- pyrrolidine-5-thione |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CCC(=S)N1, CN=C(C)SC |
| Compound Name | Pyrrolidine-5-thione, 3,3-dimethyl-2-[5-(methylthio)-3,4-dihydro-2,3,3-trimethyl-2(2H)pyrrolyl]methylene- |
| Exact Mass | 296.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.138 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24N2S2/c1-13(2)8-11(18)16-10(13)7-15(5)14(3,4)9-12(17-15)19-6/h7H,8-9H2,1-6H3,(H,16,18)/b10-7- |
| Smiles | CC\1(CC(=S)N/C1=C\C2(C(CC(=N2)SC)(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965