2-benzyl-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID: 2872116
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| Compound Synonyms | 2-benzyl-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one, Oprea1_666754, MLS000718151, SCHEMBL5738724, CHEMBL1419091, HMS2740C12, STK830651, AKOS005608841, SMR000279919, AG-690/12870916 |
|---|---|
| Topological Polar Surface Area | 55.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H14N2OS |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDNJNTTVWZXKIT-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.572 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.186 |
| Compound Name | 2-benzyl-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.083 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.718653470588235 |
| Inchi | InChI=1S/C13H14N2OS/c16-12-11-7-4-8-14(11)13(17)15(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2 |
| Smiles | C1CC2C(=O)N(C(=S)N2C1)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients