1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-phenylthiourea
Formula:C19H13N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-3-phenylthiourea |
| MolecularFormula | C19H13N3OS |
| Smiles | O=C(c1c(c2ccc3)c3ccc1)/C2=N/NC(Nc1ccccc1)=S |
| InChI | InChI=1S/C19H13N3OS/c23-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)21-22-19(24)20-13-8-2-1-3-9-13/h1-11H,(H2,20,22,24) |
| InChIK | MLMPHFFPPZLYPF-UHFFFAOYSA-N |
| TotalMolweight | 331.398 |
| Molweight | 331.398 |
| MonoisotopicMass | 331.077932 |
| CLogP | 4.2245 |
| CLogS | -6.517 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 250.47 |
| Relative PSA | 0.30131 |
| PolarSurfaceArea | 85.58 |
| 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 | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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