1H-Isoindole-1,3(2H)-dithione, 2-methyl-
PubChem CID: 606304
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| Compound Synonyms | SCHEMBL12269703, DORVZFVQNUHJNY-UHFFFAOYSA-N, 1H-Isoindole-1,3(2H)-dithione, 2-methyl-, 2-Methyl-1H-isoindole-1,3(2H)-dithione # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCCC12 |
| Deep Smiles | CNC=S)ccC5=S))cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Isoindoles and derivatives |
| Scaffold Graph Node Level | SC1NC(S)C2CCCCC12 |
| Classyfire Subclass | Isoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylisoindole-1,3-dithione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7NS2 |
| Scaffold Graph Node Bond Level | S=C1NC(=S)c2ccccc21 |
| Inchi Key | DORVZFVQNUHJNY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-methyl-1h-isoindole-1,3(2h)-dithione |
| Esol Class | Soluble |
| Functional Groups | CN1C(=S)ccC1=S |
| Compound Name | 1H-Isoindole-1,3(2H)-dithione, 2-methyl- |
| Exact Mass | 193.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.002 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 193.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H7NS2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 |
| Smiles | CN1C(=S)C2=CC=CC=C2C1=S |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965