1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-phenylthiourea
Formula:C14H11N3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C14H11N3Cl2S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C14H11Cl2N3S/c15-12-7-6-10(8-13(12)16)9-17-19-14(20)18-11-4-2-1-3-5-11/h1-9H,(H2,18,19,20) |
| InChIK | BRAXXKQWALMLSB-UHFFFAOYSA-N |
| TotalMolweight | 324.234 |
| Molweight | 324.234 |
| MonoisotopicMass | 323.005071 |
| CLogP | 4.8042 |
| CLogS | -5.793 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 244.25 |
| Relative PSA | 0.2556 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.2636 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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