Zapotidine
PubChem CID: 12445018
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| Compound Synonyms | Zapotidine, 525-84-8, 7,8-Dihydro-6-methylimidazo[1,5-c]pyrimidine-5(6H)-thione, RM9WAW29HG, CHEBI:195769, DTXSID801195111, 6-Methylimidazo[1,5-c]tetrahydropyrimidine-5-thione, 6-methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5-thione, 6-methyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidine-5-thione, Imidazo[1,5-c]pyrimidine-5(6H)-thione, 7,8-dihydro-6-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Imidazole alkaloids |
| Deep Smiles | CNCCcnC6=S))cnc5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | SC1NCCC2CNCN21 |
| Classyfire Subclass | Pyrimidines and pyrimidine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5-thione |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9N3S |
| Scaffold Graph Node Bond Level | S=C1NCCc2cncn21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXVNSOXLMCVHBU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.55 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.77 |
| Synonyms | 6-Methylimidazo[1,5-c]tetrahydropyrimidine-5-thione, zapotidine |
| Esol Class | Very soluble |
| Functional Groups | cn(c)C(=S)N(C)C, cnc |
| Compound Name | Zapotidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 167.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 167.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 167.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5786330363636363 |
| Inchi | InChI=1S/C7H9N3S/c1-9-3-2-6-4-8-5-10(6)7(9)11/h4-5H,2-3H2,1H3 |
| Smiles | CN1CCC2=CN=CN2C1=S |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrimidinethiones |
| Np Classifier Superclass | Histidine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all