2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
Formula:C21H17N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is a drug-like molecule.
| MolName | 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide |
| MolecularFormula | C21H17N3O3S |
| Smiles | O=C(/C=C/c1ccco1)NC(Nc(cccc1)c1C(Nc1ccccc1)=O)=S |
| InChI | InChI=1S/C21H17N3O3S/c25-19(13-12-16-9-6-14-27-16)24-21(28)23-18-11-5-4-10-17(18)20(26)22-15-7-2-1-3-8-15/h1-14H,(H,22,26)(H2,23,24,25,28) |
| InChIK | NFIQOJMWDQRQDN-UHFFFAOYSA-N |
| TotalMolweight | 391.45 |
| Molweight | 391.45 |
| MonoisotopicMass | 391.099062 |
| CLogP | 3.6549 |
| CLogS | -5.237 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 311.56 |
| Relative PSA | 0.32921 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | -0.26434 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide | 2 - 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
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