1-benzyl-3-[(Z)-(3-oxo-1H-inden-2-ylidene)amino]thiourea
Formula:C17H15N3OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3-oxo-1H-inden-2-ylidene)amino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3-oxo-1H-inden-2-ylidene)amino]thiourea |
| MolecularFormula | C17H15N3OS |
| Smiles | O=C(/C(/C1)=N\NC(NCc2ccccc2)=S)c2c1cccc2 |
| InChI | InChI=1S/C17H15N3OS/c21-16-14-9-5-4-8-13(14)10-15(16)19-20-17(22)18-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,20,22) |
| InChIK | RHHNIZRVNNVDNZ-UHFFFAOYSA-N |
| TotalMolweight | 309.392 |
| Molweight | 309.392 |
| MonoisotopicMass | 309.093582 |
| CLogP | 2.9239 |
| CLogS | -4.468 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 243.39 |
| Relative PSA | 0.31008 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 3.0977 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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