(E)-3-(furan-2-yl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C19H18N3O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(furan-2-yl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C19H18N3O2F3S |
| Smiles | O=C(/C=C/c1ccco1)NC(Nc(cc(C(F)(F)F)cc1)c1N1CCCC1)=S |
| InChI | InChI=1S/C19H18F3N3O2S/c20-19(21,22)13-5-7-16(25-9-1-2-10-25)15(12-13)23-18(28)24-17(26)8-6-14-4-3-11-27-14/h3-8,11-12H,1-2,9-10H2,(H2,23,24,26,28) |
| InChIK | IQJAZALLWWSBJI-UHFFFAOYSA-N |
| TotalMolweight | 409.431 |
| Molweight | 409.431 |
| MonoisotopicMass | 409.107181 |
| CLogP | 3.8467 |
| CLogS | -5.225 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 303.89 |
| Relative PSA | 0.26858 |
| PolarSurfaceArea | 89.6 |
| Druglikeness | -5.6228 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-3-(furan-2-yl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(furan-2-yl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
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