1-benzyl-3-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
Formula:C20H15N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-benzyl-3-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea |
| MolecularFormula | C20H15N3OS |
| Smiles | O=C(c1c(c2ccc3)c3ccc1)/C2=N/NC(NCc1ccccc1)=S |
| InChI | InChI=1S/C20H15N3OS/c24-19-16-11-5-9-14-8-4-10-15(17(14)16)18(19)22-23-20(25)21-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,21,23,25) |
| InChIK | YAXIFBJACGFBPY-UHFFFAOYSA-N |
| TotalMolweight | 345.425 |
| Molweight | 345.425 |
| MonoisotopicMass | 345.093582 |
| CLogP | 3.9339 |
| CLogS | -6.333 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 264.23 |
| Relative PSA | 0.28562 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 2.8385 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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