(E)-2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
Formula:C11H7N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(4-cyanophenyl)prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-cyanophenyl)prop-2-enethioamide |
| MolecularFormula | C11H7N3S |
| Smiles | NC(/C(/C#N)=C/c(cc1)ccc1C#N)=S |
| InChI | InChI=1S/C11H7N3S/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-5H,(H2,14,15) |
| InChIK | UBRXJZYRGLBYEC-UHFFFAOYSA-N |
| TotalMolweight | 213.264 |
| Molweight | 213.264 |
| MonoisotopicMass | 213.036067 |
| CLogP | 1.2367 |
| CLogS | -4.057 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 182.62 |
| Relative PSA | 0.38545 |
| PolarSurfaceArea | 105.69 |
| Druglikeness | -5.2181 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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