(E)-3-phenyl-N-[2,2,2-trichloro-1-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]prop-2-enamide
Formula:C19H14N3OCl4F3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C19H14N3OCl4F3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc(cc(C(F)(F)F)cc1)c1Cl)=S |
| InChI | InChI=1S/C19H14Cl4F3N3OS/c20-13-8-7-12(19(24,25)26)10-14(13)27-17(31)29-16(18(21,22)23)28-15(30)9-6-11-4-2-1-3-5-11/h1-10,16H,(H,28,30)(H2,27,29,31)/t16-/m0/s1 |
| InChIK | QSFWPYXFUWEAHA-INIZCTEOSA-N |
| TotalMolweight | 531.212 |
| Molweight | 531.212 |
| MonoisotopicMass | 528.956374 |
| CLogP | 5.8698 |
| CLogS | -6.864 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 358.41 |
| Relative PSA | 0.21043 |
| PolarSurfaceArea | 85.25 |
| Druglikeness | -7.2838 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]prop-2-enamide
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