(E)-3-(4-fluorophenyl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C16H12N3O4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-fluorophenyl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H12N3O4FS |
| Smiles | [O-][N+](c(cc1)cc(O)c1NC(NC(/C=C/c(cc1)ccc1F)=O)=S)=O |
| InChI | InChI=1S/C16H12FN3O4S/c17-11-4-1-10(2-5-11)3-8-15(22)19-16(25)18-13-7-6-12(20(23)24)9-14(13)21/h1-9,21H,(H2,18,19,22,25) |
| InChIK | BQZDVZXYLMCOBV-UHFFFAOYSA-N |
| TotalMolweight | 361.352 |
| Molweight | 361.352 |
| MonoisotopicMass | 361.053255 |
| CLogP | 2.1522 |
| CLogS | -4.521 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 269.27 |
| Relative PSA | 0.39915 |
| PolarSurfaceArea | 139.27 |
| Druglikeness | -6.8917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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