2-[(E)-3-(4-chlorophenyl)-3-pyrimidin-2-ylsulfanylprop-2-enylidene]propanedinitrile
Formula:C16H9N4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(4-chlorophenyl)-3-pyrimidin-2-ylsulfanylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(E)-3-(4-chlorophenyl)-3-pyrimidin-2-ylsulfanylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C16H9N4ClS |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc1ncccn1 |
| InChI | InChI=1S/C16H9ClN4S/c17-14-5-3-13(4-6-14)15(7-2-12(10-18)11-19)22-16-20-8-1-9-21-16/h1-9H |
| InChIK | UZFPLIVVIOSBAS-UHFFFAOYSA-N |
| TotalMolweight | 324.794 |
| Molweight | 324.794 |
| MonoisotopicMass | 324.023643 |
| CLogP | 3.4953 |
| CLogS | -3.217 |
| H Acceptors | 4 |
| TotalSurfaceArea | 256.29 |
| Relative PSA | 0.25967 |
| PolarSurfaceArea | 98.66 |
| Druglikeness | -7.3958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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