(E)-3-thiophen-2-yl-N-[(2,4,5-trichlorophenyl)carbamothioyl]prop-2-enamide
Formula:C14H9N2OCl3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-thiophen-2-yl-N-[(2,4,5-trichlorophenyl)carbamothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-thiophen-2-yl-N-[(2,4,5-trichlorophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C14H9N2OCl3S2 |
| Smiles | O=C(/C=C/c1cccs1)NC(Nc(c(Cl)c1)cc(Cl)c1Cl)=S |
| InChI | InChI=1S/C14H9Cl3N2OS2/c15-9-6-11(17)12(7-10(9)16)18-14(21)19-13(20)4-3-8-2-1-5-22-8/h1-7H,(H2,18,19,20,21) |
| InChIK | DSSGXVHWGNAPTR-UHFFFAOYSA-N |
| TotalMolweight | 391.729 |
| Molweight | 391.729 |
| MonoisotopicMass | 389.922184 |
| CLogP | 5.0033 |
| CLogS | -6.261 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 275.1 |
| Relative PSA | 0.30651 |
| PolarSurfaceArea | 101.46 |
| Druglikeness | 1.5845 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-thiophen-2-yl-N-[(2,4,5-trichlorophenyl)carbamothioyl]prop-2-enamide | 2 - (E)-3-thiophen-2-yl-N-[(2,4,5-trichlorophenyl)carbamothioyl]prop-2-enamide
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