(E)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
Formula:C16H13N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C16H13N3O4S |
| Smiles | [O-][N+](c(cc1)cc(O)c1NC(NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C16H13N3O4S/c20-14-10-12(19(22)23)7-8-13(14)17-16(24)18-15(21)9-6-11-4-2-1-3-5-11/h1-10,20H,(H2,17,18,21,24) |
| InChIK | VPQFHIOTRDEXDO-UHFFFAOYSA-N |
| TotalMolweight | 343.362 |
| Molweight | 343.362 |
| MonoisotopicMass | 343.062677 |
| CLogP | 2.0514 |
| CLogS | -4.207 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 262.92 |
| Relative PSA | 0.40879 |
| PolarSurfaceArea | 139.27 |
| Druglikeness | -5.5517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide | 2 - (E)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off