(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C18H16N3O2Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C18H16N3O2Cl3S |
| Smiles | Oc(cccc1)c1NC(NC(C(Cl)(Cl)Cl)NC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C18H16Cl3N3O2S/c19-18(20,21)16(23-15(26)11-10-12-6-2-1-3-7-12)24-17(27)22-13-8-4-5-9-14(13)25/h1-11,16,25H,(H,23,26)(H2,22,24,27)/t16-/m0/s1 |
| InChIK | HBUKBRDASJYJQI-INIZCTEOSA-N |
| TotalMolweight | 444.769 |
| Molweight | 444.769 |
| MonoisotopicMass | 443.002878 |
| CLogP | 4.0698 |
| CLogS | -5.054 |
| H Acceptors | 5 |
| H Donors | 4 |
| TotalSurfaceArea | 319.88 |
| Relative PSA | 0.27673 |
| PolarSurfaceArea | 105.48 |
| Druglikeness | -0.048348 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
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