1-benzyl-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea
Formula:C16H14N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea |
| MolecularFormula | C16H14N4S |
| Smiles | N#Cc1ccc(/C=N\NC(NCc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C16H14N4S/c17-10-13-6-8-15(9-7-13)12-19-20-16(21)18-11-14-4-2-1-3-5-14/h1-9,12H,11H2,(H2,18,20,21) |
| InChIK | ZBPDOUKLNUIGSV-UHFFFAOYSA-N |
| TotalMolweight | 294.381 |
| Molweight | 294.381 |
| MonoisotopicMass | 294.093916 |
| CLogP | 3.1372 |
| CLogS | -4.91 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 248.88 |
| Relative PSA | 0.30533 |
| PolarSurfaceArea | 92.3 |
| Druglikeness | -1.6245 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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