N-[(Z)-pyridin-2-ylmethylideneamino]azepane-1-carbothioamide
Formula:C13H18N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-pyridin-2-ylmethylideneamino]azepane-1-carbothioamide is a drug-like molecule.
| MolName | N-[(Z)-pyridin-2-ylmethylideneamino]azepane-1-carbothioamide |
| MolecularFormula | C13H18N4S |
| Smiles | S=C(N/N=C\c1ncccc1)N1CCCCCC1 |
| InChI | InChI=1S/C13H18N4S/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18) |
| InChIK | YELXJUBURDMCLZ-UHFFFAOYSA-N |
| TotalMolweight | 262.38 |
| Molweight | 262.38 |
| MonoisotopicMass | 262.125216 |
| CLogP | 2.6781 |
| CLogS | -2.907 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 220.31 |
| Relative PSA | 0.29726 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | -0.12964 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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