(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
Formula:C15H8N2OClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide |
| MolecularFormula | C15H8N2OClF3S |
| Smiles | NC(/C(/C#N)=C/c1ccc(-c(cc(C(F)(F)F)cc2)c2Cl)o1)=S |
| InChI | InChI=1S/C15H8ClF3N2OS/c16-12-3-1-9(15(17,18)19)6-11(12)13-4-2-10(22-13)5-8(7-20)14(21)23/h1-6H,(H2,21,23) |
| InChIK | QGCINPJAXQCWQN-UHFFFAOYSA-N |
| TotalMolweight | 356.755 |
| Molweight | 356.755 |
| MonoisotopicMass | 355.999794 |
| CLogP | 3.7943 |
| CLogS | -6.258 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 255.24 |
| Relative PSA | 0.27793 |
| PolarSurfaceArea | 95.04 |
| Druglikeness | -10.78 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide | 2 - (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
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