1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-benzylthiourea
Formula:C16H15N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-benzylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-benzylthiourea |
| MolecularFormula | C16H15N3O2S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H15N3O2S/c22-16(17-9-12-4-2-1-3-5-12)19-18-10-13-6-7-14-15(8-13)21-11-20-14/h1-8,10H,9,11H2,(H2,17,19,22) |
| InChIK | BCZXDIFWCJWZDG-UHFFFAOYSA-N |
| TotalMolweight | 313.38 |
| Molweight | 313.38 |
| MonoisotopicMass | 313.088497 |
| CLogP | 3.413 |
| CLogS | -4.848 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 247.43 |
| Relative PSA | 0.33314 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | 2.444 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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