N-[4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
Formula:C22H18N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide is a drug-like molecule.
| MolName | N-[4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide |
| MolecularFormula | C22H18N4O4S |
| Smiles | O=C(/C=C/c1ccco1)NC(NNC(c(cc1)ccc1NC(c1ccccc1)=O)=O)=S |
| InChI | InChI=1S/C22H18N4O4S/c27-19(13-12-18-7-4-14-30-18)24-22(31)26-25-21(29)16-8-10-17(11-9-16)23-20(28)15-5-2-1-3-6-15/h1-14H,(H,23,28)(H,25,29)(H2,24,26,27,31) |
| InChIK | ZKMJHPYDYBUQAL-UHFFFAOYSA-N |
| TotalMolweight | 434.475 |
| Molweight | 434.475 |
| MonoisotopicMass | 434.104876 |
| CLogP | 2.4654 |
| CLogS | -5.419 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 340.77 |
| Relative PSA | 0.37289 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | 1.2249 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - N-[4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide | 2 - N-[4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
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