3-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
Formula:C12H13N3O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is a drug-like molecule.
| MolName | 3-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione |
| MolecularFormula | C12H13N3O2S2 |
| Smiles | O=S(CC1NC2=S)(CC1N2/N=C\c1ccccc1)=O |
| InChI | InChI=1S/C12H13N3O2S2/c16-19(17)7-10-11(8-19)15(12(18)14-10)13-6-9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H,14,18) |
| InChIK | PYMQQTVGIQNJCF-UHFFFAOYSA-N |
| TotalMolweight | 295.386 |
| Molweight | 295.386 |
| MonoisotopicMass | 295.044917 |
| CLogP | 0.5702 |
| CLogS | -2.807 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 206.59 |
| Relative PSA | 0.40225 |
| PolarSurfaceArea | 102.24 |
| Druglikeness | 0.54059 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon | unknown chirality |
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1 - 3-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione | 2 - 3-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
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