(E)-3-(3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
Formula:C16H13N5O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H13N5O4S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(NNC(c2ccncc2)=O)=S)=O)c1)=O |
| InChI | InChI=1S/C16H13N5O4S/c22-14(5-4-11-2-1-3-13(10-11)21(24)25)18-16(26)20-19-15(23)12-6-8-17-9-7-12/h1-10H,(H,19,23)(H2,18,20,22,26) |
| InChIK | JVKOXMDJHDDIHW-UHFFFAOYSA-N |
| TotalMolweight | 371.376 |
| Molweight | 371.376 |
| MonoisotopicMass | 371.068825 |
| CLogP | 0.2067 |
| CLogS | -3.89 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 284.54 |
| Relative PSA | 0.45635 |
| PolarSurfaceArea | 161.03 |
| Druglikeness | -3.9681 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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