(E)-3-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
Formula:C20H19N3OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C20H19N3OCl2S |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(Nc1cccc(Cl)c1N1CCCC1)=S |
| InChI | InChI=1S/C20H19Cl2N3OS/c21-15-9-6-14(7-10-15)8-11-18(26)24-20(27)23-17-5-3-4-16(22)19(17)25-12-1-2-13-25/h3-11H,1-2,12-13H2,(H2,23,24,26,27) |
| InChIK | PUPLXUFTEHMEBZ-UHFFFAOYSA-N |
| TotalMolweight | 420.363 |
| Molweight | 420.363 |
| MonoisotopicMass | 419.062586 |
| CLogP | 5.0217 |
| CLogS | -6.237 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 315.58 |
| Relative PSA | 0.21392 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | 1.5443 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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