N-[(1E)-buta-1,3-dienyl]benzenecarbothioamide
Formula:C11H11NS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1E)-buta-1,3-dienyl]benzenecarbothioamide is a drug-like molecule.
| MolName | N-[(1E)-buta-1,3-dienyl]benzenecarbothioamide |
| MolecularFormula | C11H11NS |
| Smiles | C=C/C=C/NC(c1ccccc1)=S |
| InChI | InChI=1S/C11H11NS/c1-2-3-9-12-11(13)10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13) |
| InChIK | BOFQEACMHOVKHH-UHFFFAOYSA-N |
| TotalMolweight | 189.281 |
| Molweight | 189.281 |
| MonoisotopicMass | 189.061219 |
| CLogP | 2.6795 |
| CLogS | -2.554 |
| H Acceptors | 1 |
| H Donors | 1 |
| TotalSurfaceArea | 168.47 |
| Relative PSA | 0.23423 |
| PolarSurfaceArea | 44.12 |
| Druglikeness | -4.589 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.76923 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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