N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]azepane-1-carbothioamide
Formula:C19H22N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]azepane-1-carbothioamide is a drug-like molecule.
| MolName | N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]azepane-1-carbothioamide |
| MolecularFormula | C19H22N4S |
| Smiles | S=C(N/N=C(\c1ccccc1)/c1ncccc1)N1CCCCCC1 |
| InChI | InChI=1S/C19H22N4S/c24-19(23-14-8-1-2-9-15-23)22-21-18(16-10-4-3-5-11-16)17-12-6-7-13-20-17/h3-7,10-13H,1-2,8-9,14-15H2,(H,22,24) |
| InChIK | RMVYAGRPWKVQOQ-UHFFFAOYSA-N |
| TotalMolweight | 338.478 |
| Molweight | 338.478 |
| MonoisotopicMass | 338.156516 |
| CLogP | 3.8748 |
| CLogS | -4.683 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 278.28 |
| Relative PSA | 0.23534 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | -0.82439 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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