1-benzyl-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea
Formula:C19H17N3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-benzyl-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea |
| MolecularFormula | C19H17N3S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C19H17N3S/c23-19(20-13-15-7-2-1-3-8-15)22-21-14-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,14H,13H2,(H2,20,22,23) |
| InChIK | VVCCXGBCICGDSX-UHFFFAOYSA-N |
| TotalMolweight | 319.431 |
| Molweight | 319.431 |
| MonoisotopicMass | 319.114317 |
| CLogP | 4.496 |
| CLogS | -5.743 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 261.77 |
| Relative PSA | 0.23849 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.6555 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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