(E)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C15H12N4O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C15H12N4O4S2 |
| Smiles | [O-][N+](c1cccc(C(NNC(NC(/C=C/c2cccs2)=O)=S)=O)c1)=O |
| InChI | InChI=1S/C15H12N4O4S2/c20-13(7-6-12-5-2-8-25-12)16-15(24)18-17-14(21)10-3-1-4-11(9-10)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24) |
| InChIK | NECYPIIVAJLPQF-UHFFFAOYSA-N |
| TotalMolweight | 376.416 |
| Molweight | 376.416 |
| MonoisotopicMass | 376.029996 |
| CLogP | 1.0742 |
| CLogS | -4.695 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 281.72 |
| Relative PSA | 0.49425 |
| PolarSurfaceArea | 176.38 |
| Druglikeness | -2.1235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off