[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
Formula:C13H9N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is a drug-like molecule.
| MolName | [(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea |
| MolecularFormula | C13H9N3OS |
| Smiles | NC(N/N=C(\c1cccc2cccc3c12)/C3=O)=S |
| InChI | InChI=1S/C13H9N3OS/c14-13(18)16-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)17/h1-6H,(H3,14,16,18) |
| InChIK | RZUVYJOXGYOQIO-UHFFFAOYSA-N |
| TotalMolweight | 255.3 |
| Molweight | 255.3 |
| MonoisotopicMass | 255.046632 |
| CLogP | 2.1643 |
| CLogS | -5.094 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 187.77 |
| Relative PSA | 0.42222 |
| PolarSurfaceArea | 99.57 |
| Druglikeness | 2.4248 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| StereoCon |
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