(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C18H14N3OCl5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C18H14N3OCl5S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc(cc(cc1)Cl)c1Cl)=S |
| InChI | InChI=1S/C18H14Cl5N3OS/c19-12-7-8-13(20)14(10-12)24-17(28)26-16(18(21,22)23)25-15(27)9-6-11-4-2-1-3-5-11/h1-10,16H,(H,25,27)(H2,24,26,28)/t16-/m0/s1 |
| InChIK | LPAZAOYYMGNVNG-INIZCTEOSA-N |
| TotalMolweight | 497.66 |
| Molweight | 497.66 |
| MonoisotopicMass | 494.930017 |
| CLogP | 5.6275 |
| CLogS | -6.822 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 344.37 |
| Relative PSA | 0.21901 |
| PolarSurfaceArea | 85.25 |
| Druglikeness | -0.093821 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
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