1-benzyl-3-[(Z)-phenacylideneamino]thiourea
Formula:C16H15N3OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-phenacylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-phenacylideneamino]thiourea |
| MolecularFormula | C16H15N3OS |
| Smiles | O=C(/C=N\NC(NCc1ccccc1)=S)c1ccccc1 |
| InChI | InChI=1S/C16H15N3OS/c20-15(14-9-5-2-6-10-14)12-18-19-16(21)17-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,17,19,21) |
| InChIK | AABNYGBMERGPKM-UHFFFAOYSA-N |
| TotalMolweight | 297.381 |
| Molweight | 297.381 |
| MonoisotopicMass | 297.093582 |
| CLogP | 2.1005 |
| CLogS | -4.205 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 244.92 |
| Relative PSA | 0.30814 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 2.9764 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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