(E)-3-(4-bromo-1H-pyrazol-5-yl)-2-cyanoprop-2-enethioamide
Formula:C7H5N4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromo-1H-pyrazol-5-yl)-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-(4-bromo-1H-pyrazol-5-yl)-2-cyanoprop-2-enethioamide |
| MolecularFormula | C7H5N4BrS |
| Smiles | NC(/C(/C#N)=C/c([nH]nc1)c1Br)=S |
| InChI | InChI=1S/C7H5BrN4S/c8-5-3-11-12-6(5)1-4(2-9)7(10)13/h1,3H,(H2,10,13)(H,11,12) |
| InChIK | MTQXNQOEXAMSLH-UHFFFAOYSA-N |
| TotalMolweight | 257.115 |
| Molweight | 257.115 |
| MonoisotopicMass | 255.941827 |
| CLogP | 0.0739 |
| CLogS | -2.715 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 167.87 |
| Relative PSA | 0.48722 |
| PolarSurfaceArea | 110.58 |
| Druglikeness | -7.0364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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