(E)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C18H19N3O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C18H19N3O3S3 |
| Smiles | O=C(/C=C/c1cccs1)NC(Nc(cc1)ccc1S(N1CCCC1)(=O)=O)=S |
| InChI | InChI=1S/C18H19N3O3S3/c22-17(10-7-15-4-3-13-26-15)20-18(25)19-14-5-8-16(9-6-14)27(23,24)21-11-1-2-12-21/h3-10,13H,1-2,11-12H2,(H2,19,20,22,25) |
| InChIK | CKNWQIJFPTUQCA-UHFFFAOYSA-N |
| TotalMolweight | 421.565 |
| Molweight | 421.565 |
| MonoisotopicMass | 421.058852 |
| CLogP | 3.0501 |
| CLogS | -3.878 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 309.26 |
| Relative PSA | 0.37654 |
| PolarSurfaceArea | 147.22 |
| Druglikeness | 3.9926 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
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1 - (E)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
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