(E)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C19H21N3O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C19H21N3O3S3 |
| Smiles | O=C(/C=C/c1cccs1)NC(Nc(cc1)ccc1S(N1CCCCC1)(=O)=O)=S |
| InChI | InChI=1S/C19H21N3O3S3/c23-18(11-8-16-5-4-14-27-16)21-19(26)20-15-6-9-17(10-7-15)28(24,25)22-12-2-1-3-13-22/h4-11,14H,1-3,12-13H2,(H2,20,21,23,26) |
| InChIK | TUNDTFRACGCQMT-UHFFFAOYSA-N |
| TotalMolweight | 435.592 |
| Molweight | 435.592 |
| MonoisotopicMass | 435.074502 |
| CLogP | 3.3921 |
| CLogS | -4.148 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 323.02 |
| Relative PSA | 0.3605 |
| PolarSurfaceArea | 147.22 |
| Druglikeness | 2.3274 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
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1 - (E)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
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