[(Z)-4-bromo-2,3,3-trifluorobut-1-enyl] carbamimidothioate
Formula:C5H6N2BrF3S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
[(Z)-4-bromo-2,3,3-trifluorobut-1-enyl] carbamimidothioate is a drug-like molecule.
| MolName | [(Z)-4-bromo-2,3,3-trifluorobut-1-enyl] carbamimidothioate |
| MolecularFormula | C5H6N2BrF3S |
| Smiles | NC(S/C=C(/C(CBr)(F)F)\F)=N |
| InChI | InChI=1S/C5H6BrF3N2S/c6-2-5(8,9)3(7)1-12-4(10)11/h1H,2H2,(H3,10,11) |
| InChIK | HNEZXFMNQBZQGS-UHFFFAOYSA-N |
| TotalMolweight | 263.081 |
| Molweight | 263.081 |
| MonoisotopicMass | 261.938713 |
| CLogP | 1.7784 |
| CLogS | -2.745 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 146.38 |
| Relative PSA | 0.33037 |
| PolarSurfaceArea | 75.17 |
| Druglikeness | -16.208 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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