3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1H-imidazole-2-thione
Formula:C17H13N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1H-imidazole-2-thione is a drug-like molecule.
| MolName | 3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1H-imidazole-2-thione |
| MolecularFormula | C17H13N3O2S |
| Smiles | S=C(NC(c1ccccc1)=C1)N1/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H13N3O2S/c23-17-19-14(13-4-2-1-3-5-13)10-20(17)18-9-12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,19,23) |
| InChIK | YWOFPKZRKGJHRL-UHFFFAOYSA-N |
| TotalMolweight | 323.375 |
| Molweight | 323.375 |
| MonoisotopicMass | 323.072847 |
| CLogP | 3.5375 |
| CLogS | -4.928 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 243.72 |
| Relative PSA | 0.30576 |
| PolarSurfaceArea | 78.18 |
| Druglikeness | 3.2745 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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