(E)-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
Formula:C20H16N3OF5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C20H16N3OF5S |
| Smiles | O=C(/C=C/c1ccccc1)NC(N(CC1)CCN1c(c(F)c(c(F)c1F)F)c1F)=S |
| InChI | InChI=1S/C20H16F5N3OS/c21-14-15(22)17(24)19(18(25)16(14)23)27-8-10-28(11-9-27)20(30)26-13(29)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,26,29,30) |
| InChIK | ZHWBQEVDYJVCGI-UHFFFAOYSA-N |
| TotalMolweight | 441.423 |
| Molweight | 441.423 |
| MonoisotopicMass | 441.093422 |
| CLogP | 3.9541 |
| CLogS | -5.158 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 315.33 |
| Relative PSA | 0.18901 |
| PolarSurfaceArea | 67.67 |
| Druglikeness | 2.2252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide | 2 - (E)-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
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