(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enethioamide
Formula:C17H11N2OBr2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enethioamide |
| MolecularFormula | C17H11N2OBr2ClS |
| Smiles | NC(/C(/C#N)=C/c(cc1Br)cc(Br)c1OCc(cccc1)c1Cl)=S |
| InChI | InChI=1S/C17H11Br2ClN2OS/c18-13-6-10(5-12(8-21)17(22)24)7-14(19)16(13)23-9-11-3-1-2-4-15(11)20/h1-7H,9H2,(H2,22,24) |
| InChIK | FJCMELVNEXWAIS-UHFFFAOYSA-N |
| TotalMolweight | 486.614 |
| Molweight | 486.614 |
| MonoisotopicMass | 483.864732 |
| CLogP | 4.8056 |
| CLogS | -7.029 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 297.11 |
| Relative PSA | 0.22493 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -6.9466 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enethioamide | 2 - (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enethioamide
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