(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
Formula:C14H9N2OClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide |
| MolecularFormula | C14H9N2OClS |
| Smiles | NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2Cl)o1)=S |
| InChI | InChI=1S/C14H9ClN2OS/c15-11-3-1-9(2-4-11)13-6-5-12(18-13)7-10(8-16)14(17)19/h1-7H,(H2,17,19) |
| InChIK | QLAPUKSKKNUZNB-UHFFFAOYSA-N |
| TotalMolweight | 288.757 |
| Molweight | 288.757 |
| MonoisotopicMass | 288.01241 |
| CLogP | 2.946 |
| CLogS | -5.48 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 225.78 |
| Relative PSA | 0.3142 |
| PolarSurfaceArea | 95.04 |
| Druglikeness | -3.5899 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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