(E)-3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
Formula:C22H18N3OCl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide |
| MolecularFormula | C22H18N3OCl3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc1cc2ccccc2cc1)=S |
| InChI | InChI=1S/C22H18Cl3N3OS/c23-22(24,25)20(27-19(29)13-10-15-6-2-1-3-7-15)28-21(30)26-18-12-11-16-8-4-5-9-17(16)14-18/h1-14,20H,(H,27,29)(H2,26,28,30)/t20-/m0/s1 |
| InChIK | ZNDKNEXFQBWQKO-FQEVSTJZSA-N |
| TotalMolweight | 478.83 |
| Molweight | 478.83 |
| MonoisotopicMass | 477.023613 |
| CLogP | 5.6099 |
| CLogS | -6.956 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 348.13 |
| Relative PSA | 0.21664 |
| PolarSurfaceArea | 85.25 |
| Druglikeness | -0.093821 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
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