[(Z)-(5-cyanoisoquinolin-1-yl)methylideneamino]thiourea
Formula:C12H9N5S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
[(Z)-(5-cyanoisoquinolin-1-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(5-cyanoisoquinolin-1-yl)methylideneamino]thiourea |
| MolecularFormula | C12H9N5S |
| Smiles | NC(N/N=C\c(c1ccc2)nccc1c2C#N)=S |
| InChI | InChI=1S/C12H9N5S/c13-6-8-2-1-3-10-9(8)4-5-15-11(10)7-16-17-12(14)18/h1-5,7H,(H3,14,17,18) |
| InChIK | JFOBRCYKELBDMI-UHFFFAOYSA-N |
| TotalMolweight | 255.304 |
| Molweight | 255.304 |
| MonoisotopicMass | 255.057865 |
| CLogP | 1.6151 |
| CLogS | -4.506 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 205.78 |
| Relative PSA | 0.4411 |
| PolarSurfaceArea | 119.18 |
| Druglikeness | -2.0031 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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