(E)-3-(4-chlorophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide
Formula:C16H11N2O2Cl3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H11N2O2Cl3S |
| Smiles | Oc(c(Cl)cc(NC(NC(/C=C/c(cc1)ccc1Cl)=O)=S)c1)c1Cl |
| InChI | InChI=1S/C16H11Cl3N2O2S/c17-10-4-1-9(2-5-10)3-6-14(22)21-16(24)20-11-7-12(18)15(23)13(19)8-11/h1-8,23H,(H2,20,21,22,24) |
| InChIK | WTZDJXNGMALLBS-UHFFFAOYSA-N |
| TotalMolweight | 401.7 |
| Molweight | 401.7 |
| MonoisotopicMass | 399.960679 |
| CLogP | 4.791 |
| CLogS | -5.955 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 285.51 |
| Relative PSA | 0.2699 |
| PolarSurfaceArea | 93.45 |
| Druglikeness | -0.4315 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide
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