1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-pyridin-3-ylthiourea
Formula:C18H12N4OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C18H12N4OS |
| Smiles | O=C(c1c(c2ccc3)c3ccc1)/C2=N/NC(Nc1cnccc1)=S |
| InChI | InChI=1S/C18H12N4OS/c23-17-14-8-2-5-11-4-1-7-13(15(11)14)16(17)21-22-18(24)20-12-6-3-9-19-10-12/h1-10H,(H2,20,22,24) |
| InChIK | REAWVVYXXNFHSK-UHFFFAOYSA-N |
| TotalMolweight | 332.386 |
| Molweight | 332.386 |
| MonoisotopicMass | 332.073181 |
| CLogP | 3.2236 |
| CLogS | -5.722 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 249.23 |
| Relative PSA | 0.34683 |
| PolarSurfaceArea | 98.47 |
| Druglikeness | 2.4218 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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