N-benzyl-N'-[(Z)-(5-bromothiophen-2-yl)methylideneamino]butanediamide
Formula:C16H16N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-N'-[(Z)-(5-bromothiophen-2-yl)methylideneamino]butanediamide is a drug-like molecule.
| MolName | N-benzyl-N'-[(Z)-(5-bromothiophen-2-yl)methylideneamino]butanediamide |
| MolecularFormula | C16H16N3O2BrS |
| Smiles | O=C(CCC(N/N=C\c(s1)ccc1Br)=O)NCc1ccccc1 |
| InChI | InChI=1S/C16H16BrN3O2S/c17-14-7-6-13(23-14)11-19-20-16(22)9-8-15(21)18-10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,18,21)(H,20,22) |
| InChIK | GOZVPOAXFAHKPG-UHFFFAOYSA-N |
| TotalMolweight | 394.292 |
| Molweight | 394.292 |
| MonoisotopicMass | 393.014658 |
| CLogP | 3.5586 |
| CLogS | -4.742 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 272.05 |
| Relative PSA | 0.29726 |
| PolarSurfaceArea | 98.8 |
| Druglikeness | 1.849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73913 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N-benzyl-N'-[(Z)-(5-bromothiophen-2-yl)methylideneamino]butanediamide | 2 - N-benzyl-N'-[(Z)-(5-bromothiophen-2-yl)methylideneamino]butanediamide
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