(E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide
Formula:C20H20N3OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C20H20N3OClS |
| Smiles | O=C(/C=C/c1ccccc1)NC(Nc1cccc(Cl)c1N1CCCC1)=S |
| InChI | InChI=1S/C20H20ClN3OS/c21-16-9-6-10-17(19(16)24-13-4-5-14-24)22-20(26)23-18(25)12-11-15-7-2-1-3-8-15/h1-3,6-12H,4-5,13-14H2,(H2,22,23,25,26) |
| InChIK | MWQCZAODYPSGCR-UHFFFAOYSA-N |
| TotalMolweight | 385.918 |
| Molweight | 385.918 |
| MonoisotopicMass | 385.101559 |
| CLogP | 4.4157 |
| CLogS | -5.501 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 300.16 |
| Relative PSA | 0.22491 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | 1.5443 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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