1-(2,4-dichlorophenyl)-3-[(Z)-phenacylideneamino]thiourea
Formula:C15H11N3OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2,4-dichlorophenyl)-3-[(Z)-phenacylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2,4-dichlorophenyl)-3-[(Z)-phenacylideneamino]thiourea |
| MolecularFormula | C15H11N3OCl2S |
| Smiles | O=C(/C=N\NC(Nc(ccc(Cl)c1)c1Cl)=S)c1ccccc1 |
| InChI | InChI=1S/C15H11Cl2N3OS/c16-11-6-7-13(12(17)8-11)19-15(22)20-18-9-14(21)10-4-2-1-3-5-10/h1-9H,(H2,19,20,22) |
| InChIK | GCCASCGKPRGZGQ-UHFFFAOYSA-N |
| TotalMolweight | 352.244 |
| Molweight | 352.244 |
| MonoisotopicMass | 350.999986 |
| CLogP | 3.6031 |
| CLogS | -5.861 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 262 |
| Relative PSA | 0.28805 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 2.6124 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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