1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
Formula:C21H15N3OClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C21H15N3OClF3S |
| Smiles | FC(c(cc1)cc(NC(N/N=C\c2cc(Oc3ccccc3)ccc2)=S)c1Cl)(F)F |
| InChI | InChI=1S/C21H15ClF3N3OS/c22-18-10-9-15(21(23,24)25)12-19(18)27-20(30)28-26-13-14-5-4-8-17(11-14)29-16-6-2-1-3-7-16/h1-13H,(H2,27,28,30) |
| InChIK | ZWNYYDSWXIQNDG-UHFFFAOYSA-N |
| TotalMolweight | 449.883 |
| Molweight | 449.883 |
| MonoisotopicMass | 449.057643 |
| CLogP | 6.4421 |
| CLogS | -8.132 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 328.05 |
| Relative PSA | 0.22079 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -5.0747 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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