1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)thiourea
Formula:C15H12N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)thiourea |
| MolecularFormula | C15H12N3O2ClS |
| Smiles | S=C(Nc1cccc(Cl)c1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C15H12ClN3O2S/c16-11-2-1-3-12(7-11)18-15(22)19-17-8-10-4-5-13-14(6-10)21-9-20-13/h1-8H,9H2,(H2,18,19,22) |
| InChIK | BSYMDXKKVXQTIW-UHFFFAOYSA-N |
| TotalMolweight | 333.798 |
| Molweight | 333.798 |
| MonoisotopicMass | 333.033874 |
| CLogP | 4.3096 |
| CLogS | -5.768 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 249.09 |
| Relative PSA | 0.33092 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | 2.0639 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| StereoCon |
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