(E)-3-(4-fluorophenyl)-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)prop-2-enamide
Formula:C19H19N4OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-fluorophenyl)-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)prop-2-enamide |
| MolecularFormula | C19H19N4OFS |
| Smiles | O=C(/C=C/c(cc1)ccc1F)NC(N(CC1)CCN1c1ncccc1)=S |
| InChI | InChI=1S/C19H19FN4OS/c20-16-7-4-15(5-8-16)6-9-18(25)22-19(26)24-13-11-23(12-14-24)17-3-1-2-10-21-17/h1-10H,11-14H2,(H,22,25,26) |
| InChIK | OCHXHLLIPXXKPG-UHFFFAOYSA-N |
| TotalMolweight | 370.451 |
| Molweight | 370.451 |
| MonoisotopicMass | 370.126359 |
| CLogP | 2.9014 |
| CLogS | -3.632 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 288.69 |
| Relative PSA | 0.24445 |
| PolarSurfaceArea | 80.56 |
| Druglikeness | 2.2252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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