N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
Formula:C23H17N3O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is not a drug-like molecule.
| MolName | N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide |
| MolecularFormula | C23H17N3O2Cl2S |
| Smiles | O=C(/C=C/c(ccc(Cl)c1)c1Cl)NC(Nc1cc(NC(c2ccccc2)=O)ccc1)=S |
| InChI | InChI=1S/C23H17Cl2N3O2S/c24-17-11-9-15(20(25)13-17)10-12-21(29)28-23(31)27-19-8-4-7-18(14-19)26-22(30)16-5-2-1-3-6-16/h1-14H,(H,26,30)(H2,27,28,29,31) |
| InChIK | PPYCSZZTDRHHGW-UHFFFAOYSA-N |
| TotalMolweight | 470.379 |
| Molweight | 470.379 |
| MonoisotopicMass | 469.041851 |
| CLogP | 5.6782 |
| CLogS | -7.027 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 352.71 |
| Relative PSA | 0.2508 |
| PolarSurfaceArea | 102.32 |
| Druglikeness | -0.4708 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide | 2 - N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
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