(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enethioamide
Formula:C10H7N2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enethioamide |
| MolecularFormula | C10H7N2ClS |
| Smiles | NC(/C(/C#N)=C/c(cccc1)c1Cl)=S |
| InChI | InChI=1S/C10H7ClN2S/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H2,13,14) |
| InChIK | RARDDTIUBHMBEB-UHFFFAOYSA-N |
| TotalMolweight | 222.699 |
| Molweight | 222.699 |
| MonoisotopicMass | 222.001845 |
| CLogP | 2.0071 |
| CLogS | -4.02 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 176.33 |
| Relative PSA | 0.32229 |
| PolarSurfaceArea | 81.9 |
| Druglikeness | -5.0937 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| StereoCon |
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