1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
Formula:C16H10N3OClF6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]urea is not a drug-like molecule.
| MolName | 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]urea |
| MolecularFormula | C16H10N3OClF6 |
| Smiles | O=C(Nc(ccc(C(F)(F)F)c1)c1Cl)N/N=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C16H10ClF6N3O/c17-12-7-11(16(21,22)23)5-6-13(12)25-14(27)26-24-8-9-1-3-10(4-2-9)15(18,19)20/h1-8H,(H2,25,26,27) |
| InChIK | YRPRFCQALTUNNF-UHFFFAOYSA-N |
| TotalMolweight | 409.716 |
| Molweight | 409.716 |
| MonoisotopicMass | 409.041657 |
| CLogP | 5.4981 |
| CLogS | -6.529 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 272.79 |
| Relative PSA | 0.17402 |
| PolarSurfaceArea | 53.49 |
| Druglikeness | -3.3879 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]urea | 2 - 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
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