(E)-3-phenyl-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
Formula:C16H14N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H14N4O2S |
| Smiles | O=C(/C=C/c1ccccc1)NC(NNC(c1cnccc1)=O)=S |
| InChI | InChI=1S/C16H14N4O2S/c21-14(9-8-12-5-2-1-3-6-12)18-16(23)20-19-15(22)13-7-4-10-17-11-13/h1-11H,(H,19,22)(H2,18,20,21,23) |
| InChIK | SIVXBEYJRWTZEZ-UHFFFAOYSA-N |
| TotalMolweight | 326.379 |
| Molweight | 326.379 |
| MonoisotopicMass | 326.083746 |
| CLogP | 1.1283 |
| CLogS | -3.43 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 260.87 |
| Relative PSA | 0.38115 |
| PolarSurfaceArea | 115.21 |
| Druglikeness | 1.0812 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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