(E)-3-(furan-2-yl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
Formula:C13H16N2O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(furan-2-yl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide |
| MolecularFormula | C13H16N2O3S |
| Smiles | O=C(/C=C/c1ccco1)NC(NCC1OCCC1)=S |
| InChI | InChI=1S/C13H16N2O3S/c16-12(6-5-10-3-1-7-17-10)15-13(19)14-9-11-4-2-8-18-11/h1,3,5-7,11H,2,4,8-9H2,(H2,14,15,16,19)/t11-/m1/s1 |
| InChIK | NDYIFBSLUXAHHP-LLVKDONJSA-N |
| TotalMolweight | 280.347 |
| Molweight | 280.347 |
| MonoisotopicMass | 280.088163 |
| CLogP | 1.0985 |
| CLogS | -2.903 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 226.87 |
| Relative PSA | 0.3882 |
| PolarSurfaceArea | 95.59 |
| Druglikeness | -0.7509 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Amides | 1 |
| StereoCon | racemate |
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