(E)-3-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C21H23N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C21H23N3OS |
| Smiles | O=C(/C=C/c1ccccc1)NC(Nc1ccc(CN2CCCC2)cc1)=S |
| InChI | InChI=1S/C21H23N3OS/c25-20(13-10-17-6-2-1-3-7-17)23-21(26)22-19-11-8-18(9-12-19)16-24-14-4-5-15-24/h1-3,6-13H,4-5,14-16H2,(H2,22,23,25,26) |
| InChIK | WZNPFJFACHWIEG-UHFFFAOYSA-N |
| TotalMolweight | 365.5 |
| Molweight | 365.5 |
| MonoisotopicMass | 365.156182 |
| CLogP | 3.7326 |
| CLogS | -4.243 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 298.5 |
| Relative PSA | 0.22616 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | 1.8637 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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