(E)-3-(4-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C21H19N3OClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C21H19N3OClF3S |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(Nc(cc(C(F)(F)F)cc1)c1N1CCCC1)=S |
| InChI | InChI=1S/C21H19ClF3N3OS/c22-16-7-3-14(4-8-16)5-10-19(29)27-20(30)26-17-13-15(21(23,24)25)6-9-18(17)28-11-1-2-12-28/h3-10,13H,1-2,11-12H2,(H2,26,27,29,30) |
| InChIK | YLZQPIRYHUBSBR-UHFFFAOYSA-N |
| TotalMolweight | 453.915 |
| Molweight | 453.915 |
| MonoisotopicMass | 453.088943 |
| CLogP | 5.264 |
| CLogS | -6.279 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 329.62 |
| Relative PSA | 0.20481 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | -5.6457 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
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