2-[4-[(E)-2-thiophen-2-ylethenyl]pyrimidin-2-yl]sulfanylacetonitrile
Formula:C12H9N3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-2-thiophen-2-ylethenyl]pyrimidin-2-yl]sulfanylacetonitrile is a drug-like molecule.
| MolName | 2-[4-[(E)-2-thiophen-2-ylethenyl]pyrimidin-2-yl]sulfanylacetonitrile |
| MolecularFormula | C12H9N3S2 |
| Smiles | N#CCSc1nccc(/C=C/c2cccs2)n1 |
| InChI | InChI=1S/C12H9N3S2/c13-6-9-17-12-14-7-5-10(15-12)3-4-11-2-1-8-16-11/h1-5,7-8H,9H2 |
| InChIK | PBRIJDWPUGWSPV-UHFFFAOYSA-N |
| TotalMolweight | 259.356 |
| Molweight | 259.356 |
| MonoisotopicMass | 259.023787 |
| CLogP | 2.6859 |
| CLogS | -3.779 |
| H Acceptors | 3 |
| TotalSurfaceArea | 205.94 |
| Relative PSA | 0.35617 |
| PolarSurfaceArea | 103.11 |
| Druglikeness | -2.6713 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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