(E)-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
Formula:C19H20N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C19H20N3O2ClS |
| Smiles | O=C(/C=C/c1ccco1)NC(Nc1cccc(Cl)c1N1CCCCC1)=S |
| InChI | InChI=1S/C19H20ClN3O2S/c20-15-7-4-8-16(18(15)23-11-2-1-3-12-23)21-19(26)22-17(24)10-9-14-6-5-13-25-14/h4-10,13H,1-3,11-12H2,(H2,21,22,24,26) |
| InChIK | JMXOUAKMLYLYLE-UHFFFAOYSA-N |
| TotalMolweight | 389.906 |
| Molweight | 389.906 |
| MonoisotopicMass | 389.096474 |
| CLogP | 3.9464 |
| CLogS | -5.453 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 303.61 |
| Relative PSA | 0.26883 |
| PolarSurfaceArea | 89.6 |
| Druglikeness | 0.095812 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
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