(E)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C14H11N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C14H11N3O4S2 |
| Smiles | [O-][N+](c(cc1)cc(NC(NC(/C=C/c2cccs2)=O)=S)c1O)=O |
| InChI | InChI=1S/C14H11N3O4S2/c18-12-5-3-9(17(20)21)8-11(12)15-14(22)16-13(19)6-4-10-2-1-7-23-10/h1-8,18H,(H2,15,16,19,22) |
| InChIK | PXARLEQJOOQKOW-UHFFFAOYSA-N |
| TotalMolweight | 349.39 |
| Molweight | 349.39 |
| MonoisotopicMass | 349.019097 |
| CLogP | 1.918 |
| CLogS | -4.217 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 258.86 |
| Relative PSA | 0.49386 |
| PolarSurfaceArea | 167.51 |
| Druglikeness | -3.4766 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
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