(E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
Formula:C18H18N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C18H18N3O2ClS |
| Smiles | O=C(/C=C/c1ccco1)NC(Nc1cccc(Cl)c1N1CCCC1)=S |
| InChI | InChI=1S/C18H18ClN3O2S/c19-14-6-3-7-15(17(14)22-10-1-2-11-22)20-18(25)21-16(23)9-8-13-5-4-12-24-13/h3-9,12H,1-2,10-11H2,(H2,20,21,23,25) |
| InChIK | MKCQGZNDKLGVFI-UHFFFAOYSA-N |
| TotalMolweight | 375.879 |
| Molweight | 375.879 |
| MonoisotopicMass | 375.080824 |
| CLogP | 3.6044 |
| CLogS | -5.183 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 289.85 |
| Relative PSA | 0.28159 |
| PolarSurfaceArea | 89.6 |
| Druglikeness | 1.6367 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
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