Allithiamine
PubChem CID: 3037212
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| Compound Synonyms | Allithiamine, 554-44-9, Thiamin-allyl-disulfid, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide, UNII-83SWN21920, 83SWN21920, THIAMINE ALLYL DISULFIDE, N-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamid, Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-, N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1Z)-4-HYDROXY-1-METHYL-2-(PROP-2-EN-1-YLDISULFANYL)BUT-1-EN-1-YL)FORMAMIDE, N-((2E)-5-Hydroxy-3-(prop-2-en-1-yldisulphanyl)pent-2-en-2-yl)-N-((6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl)formamide, N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-((E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl)formamide, N-[(2E)-5-Hydroxy-3-(prop-2-en-1-yldisulphanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide, SCHEMBL163426, CHEBI:169524, N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)formamide, 9ci, N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9CI, Q4732877, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulanyl)pent-2-en-2-yl]ormamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SSCC=C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCNC1 |
| Classyfire Subclass | Pyrimidines and pyrimidine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22N4O2S2 |
| Scaffold Graph Node Bond Level | c1cncnc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNCAVNGLACHSRZ-KAMYIIQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -5.674 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.37 |
| Synonyms | allithiamine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CO, CSS/C(C)=C(/C)N(C)C=O, cN, cnc |
| Compound Name | Allithiamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.118 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 354.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.83094967826087 |
| Inchi | InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11- |
| Smiles | CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all