(E)-N-[(4-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C14H11N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C14H11N3O3S2 |
| Smiles | [O-][N+](c(cc1)ccc1NC(NC(/C=C/c1cccs1)=O)=S)=O |
| InChI | InChI=1S/C14H11N3O3S2/c18-13(8-7-12-2-1-9-22-12)16-14(21)15-10-3-5-11(6-4-10)17(19)20/h1-9H,(H2,15,16,18,21) |
| InChIK | PLMXSJJKZALNAQ-UHFFFAOYSA-N |
| TotalMolweight | 333.391 |
| Molweight | 333.391 |
| MonoisotopicMass | 333.024182 |
| CLogP | 2.2637 |
| CLogS | -4.513 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 252.51 |
| Relative PSA | 0.4544 |
| PolarSurfaceArea | 147.28 |
| Druglikeness | -3.5083 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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