(E,4Z)-4-(carbamothioylhydrazinylidene)-2,3-dichlorobut-2-enoate
Formula:C5H4N3O2Cl2S
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(E,4Z)-4-(carbamothioylhydrazinylidene)-2,3-dichlorobut-2-enoate is a drug-like molecule.
| MolName | (E,4Z)-4-(carbamothioylhydrazinylidene)-2,3-dichlorobut-2-enoate |
| MolecularFormula | C5H4N3O2Cl2S |
| Smiles | NC(N/N=C\C(\Cl)=C(\C([O-])=O)/Cl)=S |
| InChI | InChI=1S/C5H5Cl2N3O2S/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13)/p-1 |
| InChIK | UIOAMHQTDDISDW-UHFFFAOYSA-M |
| TotalMolweight | 241.078 |
| Molweight | 241.078 |
| MonoisotopicMass | 239.940126 |
| CLogP | -1.9952 |
| CLogS | -2.819 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 169.99 |
| Relative PSA | 0.55039 |
| PolarSurfaceArea | 122.63 |
| Druglikeness | 1.5072 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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