[(Z)-(2-piperidin-1-ylquinolin-3-yl)methylideneamino]thiourea
Formula:C16H19N5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(2-piperidin-1-ylquinolin-3-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(2-piperidin-1-ylquinolin-3-yl)methylideneamino]thiourea |
| MolecularFormula | C16H19N5S |
| Smiles | NC(N/N=C\c1cc2ccccc2nc1N1CCCCC1)=S |
| InChI | InChI=1S/C16H19N5S/c17-16(22)20-18-11-13-10-12-6-2-3-7-14(12)19-15(13)21-8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9H2,(H3,17,20,22) |
| InChIK | CYXRORBXZJHBTM-UHFFFAOYSA-N |
| TotalMolweight | 313.428 |
| Molweight | 313.428 |
| MonoisotopicMass | 313.136115 |
| CLogP | 3.0324 |
| CLogS | -5.121 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 249.67 |
| Relative PSA | 0.32347 |
| PolarSurfaceArea | 98.63 |
| Druglikeness | 2.7276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(Z)-(2-piperidin-1-ylquinolin-3-yl)methylideneamino]thiourea | 2 - [(Z)-(2-piperidin-1-ylquinolin-3-yl)methylideneamino]thiourea
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