(E)-3-(4-chlorophenyl)-N-[(4-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
Formula:C21H22N3OClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(4-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(4-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C21H22N3OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(Nc(cc1)ccc1N1CCCCC1)=S |
| InChI | InChI=1S/C21H22ClN3OS/c22-17-7-4-16(5-8-17)6-13-20(26)24-21(27)23-18-9-11-19(12-10-18)25-14-2-1-3-15-25/h4-13H,1-3,14-15H2,(H2,23,24,26,27) |
| InChIK | QTHCPKFUACOBGB-UHFFFAOYSA-N |
| TotalMolweight | 399.945 |
| Molweight | 399.945 |
| MonoisotopicMass | 399.117209 |
| CLogP | 4.7577 |
| CLogS | -5.771 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 313.92 |
| Relative PSA | 0.21505 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | 0.053047 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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