1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]thiourea
Formula:C16H11N3OClF5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H11N3OClF5S |
| Smiles | FC(Oc1ccc(/C=N\NC(Nc(cc(C(F)(F)F)cc2)c2Cl)=S)cc1)F |
| InChI | InChI=1S/C16H11ClF5N3OS/c17-12-6-3-10(16(20,21)22)7-13(12)24-15(27)25-23-8-9-1-4-11(5-2-9)26-14(18)19/h1-8,14H,(H2,24,25,27) |
| InChIK | FABNSSDFUAPVCZ-UHFFFAOYSA-N |
| TotalMolweight | 423.792 |
| Molweight | 423.792 |
| MonoisotopicMass | 423.023149 |
| CLogP | 5.2159 |
| CLogS | -6.457 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 293.49 |
| Relative PSA | 0.24679 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -4.7704 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]thiourea | 2 - 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]thiourea
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