(E)-3-(4-fluorophenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
Formula:C23H18N3O2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-fluorophenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide |
| MolecularFormula | C23H18N3O2FS |
| Smiles | O=C(/C=C/c(cc1)ccc1F)NC(NNC(c(cc1)ccc1-c1ccccc1)=O)=S |
| InChI | InChI=1S/C23H18FN3O2S/c24-20-13-6-16(7-14-20)8-15-21(28)25-23(30)27-26-22(29)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15H,(H,26,29)(H2,25,27,28,30) |
| InChIK | JSKKKNYSKXABKR-UHFFFAOYSA-N |
| TotalMolweight | 419.479 |
| Molweight | 419.479 |
| MonoisotopicMass | 419.110375 |
| CLogP | 3.8892 |
| CLogS | -6.625 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 328.22 |
| Relative PSA | 0.26951 |
| PolarSurfaceArea | 102.32 |
| Druglikeness | -0.25879 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(4-fluorophenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-fluorophenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
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