(E)-3-(furan-2-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C19H21N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(furan-2-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C19H21N3O2S |
| Smiles | O=C(/C=C/c1ccco1)NC(Nc1ccc(CN2CCCC2)cc1)=S |
| InChI | InChI=1S/C19H21N3O2S/c23-18(10-9-17-4-3-13-24-17)21-19(25)20-16-7-5-15(6-8-16)14-22-11-1-2-12-22/h3-10,13H,1-2,11-12,14H2,(H2,20,21,23,25) |
| InChIK | BZFGGVWFPIDCOE-UHFFFAOYSA-N |
| TotalMolweight | 355.461 |
| Molweight | 355.461 |
| MonoisotopicMass | 355.135447 |
| CLogP | 2.9213 |
| CLogS | -3.925 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 288.19 |
| Relative PSA | 0.28322 |
| PolarSurfaceArea | 89.6 |
| Druglikeness | 1.9154 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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