1-[alpha-(1-Adamantyl)benzylidene]thiosemicarbazide
PubChem CID: 5337921
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| Compound Synonyms | PGIRXIIXIDFXFM-CAPFRKAQSA-N, MFCD01825621, AKOS002345658, BIM-0014178.P001, (Z)-1-Adamantyl(phenyl)methanone thiosemicarbazone #, 1-[.alpha.-(1-Adamantyl)benzylidene]thiosemicarbazide, F3284-0704, (Z)-2-((3r,5r,7r)-adamantan-1-yl(phenyl)methylene)hydrazinecarbothioamide |
|---|---|
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-[1-adamantyl(phenyl)methylidene]amino]thiourea |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H23N3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGIRXIIXIDFXFM-CAPFRKAQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.245 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.057 |
| Compound Name | 1-[alpha-(1-Adamantyl)benzylidene]thiosemicarbazide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.161 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.650832181818183 |
| Inchi | InChI=1S/C18H23N3S/c19-17(22)21-20-16(15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H3,19,21,22)/b20-16+ |
| Smiles | C1C2CC3CC1CC(C2)(C3)/C(=N/NC(=S)N)/C4=CC=CC=C4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients