1-benzyl-5-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-4H-pyridine-3-carbonitrile
Formula:C24H22N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-5-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-4H-pyridine-3-carbonitrile is not a drug-like molecule.
| MolName | 1-benzyl-5-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-4H-pyridine-3-carbonitrile |
| MolecularFormula | C24H22N6S |
| Smiles | N#CC(C1)=CN(Cc2ccccc2)C=C1/C=N\Nc1c(c(CCCC2)c2s2)c2ncn1 |
| InChI | InChI=1S/C24H22N6S/c25-11-18-10-19(15-30(14-18)13-17-6-2-1-3-7-17)12-28-29-23-22-20-8-4-5-9-21(20)31-24(22)27-16-26-23/h1-3,6-7,12,14-16H,4-5,8-10,13H2,(H,26,27,29) |
| InChIK | PSNNORWUKRARSS-UHFFFAOYSA-N |
| TotalMolweight | 426.547 |
| Molweight | 426.547 |
| MonoisotopicMass | 426.162664 |
| CLogP | 5.1781 |
| CLogS | -6.536 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 334.29 |
| Relative PSA | 0.24643 |
| PolarSurfaceArea | 105.44 |
| Druglikeness | -4.2147 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-benzyl-5-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-4H-pyridine-3-carbonitrile | 2 - 1-benzyl-5-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-4H-pyridine-3-carbonitrile
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