N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]piperidine-1-carbothioamide
Formula:C18H20N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]piperidine-1-carbothioamide is a drug-like molecule.
| MolName | N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]piperidine-1-carbothioamide |
| MolecularFormula | C18H20N4S |
| Smiles | S=C(N/N=C(\c1ccccc1)/c1ncccc1)N1CCCCC1 |
| InChI | InChI=1S/C18H20N4S/c23-18(22-13-7-2-8-14-22)21-20-17(15-9-3-1-4-10-15)16-11-5-6-12-19-16/h1,3-6,9-12H,2,7-8,13-14H2,(H,21,23) |
| InChIK | WNCDDLCNZKQXCV-UHFFFAOYSA-N |
| TotalMolweight | 324.451 |
| Molweight | 324.451 |
| MonoisotopicMass | 324.140866 |
| CLogP | 3.5328 |
| CLogS | -4.413 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 264.52 |
| Relative PSA | 0.24758 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | 1.7019 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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