[(Z)-(7-aminoisoquinolin-1-yl)methylideneamino]thiourea
Formula:C11H11N5S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
[(Z)-(7-aminoisoquinolin-1-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(7-aminoisoquinolin-1-yl)methylideneamino]thiourea |
| MolecularFormula | C11H11N5S |
| Smiles | NC(N/N=C\c(c1c2)nccc1ccc2N)=S |
| InChI | InChI=1S/C11H11N5S/c12-8-2-1-7-3-4-14-10(9(7)5-8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17) |
| InChIK | ZYRKALRDECLUHN-UHFFFAOYSA-N |
| TotalMolweight | 245.309 |
| Molweight | 245.309 |
| MonoisotopicMass | 245.073515 |
| CLogP | 1.1022 |
| CLogS | -3.809 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 192.59 |
| Relative PSA | 0.48019 |
| PolarSurfaceArea | 121.41 |
| Druglikeness | 2.2769 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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