(E)-N-(but-3-enylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
Formula:C12H14N2O2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-N-(but-3-enylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(but-3-enylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C12H14N2O2S |
| Smiles | C=CCCNC(NC(/C=C/c1ccco1)=O)=S |
| InChI | InChI=1S/C12H14N2O2S/c1-2-3-8-13-12(17)14-11(15)7-6-10-5-4-9-16-10/h2,4-7,9H,1,3,8H2,(H2,13,14,15,17) |
| InChIK | RBRKFMFALBTQSB-UHFFFAOYSA-N |
| TotalMolweight | 250.321 |
| Molweight | 250.321 |
| MonoisotopicMass | 250.077598 |
| CLogP | 1.9283 |
| CLogS | -2.997 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 214.89 |
| Relative PSA | 0.3633 |
| PolarSurfaceArea | 86.36 |
| Druglikeness | -2.2453 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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