(E)-3-(4-chlorophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
Formula:C16H13N4O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H13N4O2ClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(NNC(c1ccncc1)=O)=S |
| InChI | InChI=1S/C16H13ClN4O2S/c17-13-4-1-11(2-5-13)3-6-14(22)19-16(24)21-20-15(23)12-7-9-18-10-8-12/h1-10H,(H,20,23)(H2,19,21,22,24) |
| InChIK | RGSVETJPSZWJJG-UHFFFAOYSA-N |
| TotalMolweight | 360.824 |
| Molweight | 360.824 |
| MonoisotopicMass | 360.044773 |
| CLogP | 1.7343 |
| CLogS | -4.166 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 276.29 |
| Relative PSA | 0.35988 |
| PolarSurfaceArea | 115.21 |
| Druglikeness | 1.1469 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.70833 |
| 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 | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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