(E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enethioamide
Formula:C14H15N3OS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enethioamide |
| MolecularFormula | C14H15N3OS |
| Smiles | NC(/C(/C#N)=C/c(cc1)ccc1N1CCOCC1)=S |
| InChI | InChI=1S/C14H15N3OS/c15-10-12(14(16)19)9-11-1-3-13(4-2-11)17-5-7-18-8-6-17/h1-4,9H,5-8H2,(H2,16,19) |
| InChIK | GBHKIKCLMVQYTH-UHFFFAOYSA-N |
| TotalMolweight | 273.359 |
| Molweight | 273.359 |
| MonoisotopicMass | 273.093582 |
| CLogP | 1.0701 |
| CLogS | -3.387 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 222.75 |
| Relative PSA | 0.31596 |
| PolarSurfaceArea | 94.37 |
| Druglikeness | -2.9731 |
| Mutagenic | high |
| Tumorigenic | low |
| 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 | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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