[(Z)-[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
Formula:C12H9N4F3S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
[(Z)-[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea |
| MolecularFormula | C12H9N4F3S |
| Smiles | NC(N/N=C\c1nccc2c(C(F)(F)F)cccc12)=S |
| InChI | InChI=1S/C12H9F3N4S/c13-12(14,15)9-3-1-2-8-7(9)4-5-17-10(8)6-18-19-11(16)20/h1-6H,(H3,16,19,20) |
| InChIK | LVZDIKXEFVVOAF-UHFFFAOYSA-N |
| TotalMolweight | 298.291 |
| Molweight | 298.291 |
| MonoisotopicMass | 298.05 |
| CLogP | 2.6278 |
| CLogS | -4.511 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 213.53 |
| Relative PSA | 0.36159 |
| PolarSurfaceArea | 95.39 |
| Druglikeness | -4.9131 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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