(E)-3-(4-chlorophenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
Formula:C14H15N2OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide |
| MolecularFormula | C14H15N2OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(N1CCCC1)=S |
| InChI | InChI=1S/C14H15ClN2OS/c15-12-6-3-11(4-7-12)5-8-13(18)16-14(19)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,18,19) |
| InChIK | BJOMGGYHAAZSHU-UHFFFAOYSA-N |
| TotalMolweight | 294.805 |
| Molweight | 294.805 |
| MonoisotopicMass | 294.05936 |
| CLogP | 3.2735 |
| CLogS | -3.596 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 228.94 |
| Relative PSA | 0.24482 |
| PolarSurfaceArea | 64.43 |
| Druglikeness | 1.4517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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