(2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2,4,5-trichlorophenyl)acetamide
Formula:C13H10N7O3Cl3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2,4,5-trichlorophenyl)acetamide is not a drug-like molecule.
| MolName | (2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2,4,5-trichlorophenyl)acetamide |
| MolecularFormula | C13H10N7O3Cl3S2 |
| Smiles | NNC(N/N=C(/C(C(NC(N1)=S)=O)C1=O)\C(Nc(c(Cl)c1)cc(Cl)c1Cl)=O)=S |
| InChI | InChI=1S/C13H10Cl3N7O3S2/c14-3-1-5(16)6(2-4(3)15)18-11(26)8(22-23-13(28)21-17)7-9(24)19-12(27)20-10(7)25/h1-2,7H,17H2,(H,18,26)(H2,21,23,28)(H2,19,20,24,25,27) |
| InChIK | QFJJWQYSMQOWIE-UHFFFAOYSA-N |
| TotalMolweight | 482.759 |
| Molweight | 482.759 |
| MonoisotopicMass | 480.935209 |
| CLogP | 0.0704 |
| CLogS | -5.593 |
| H Acceptors | 10 |
| H Donors | 6 |
| TotalSurfaceArea | 325.98 |
| Relative PSA | 0.54973 |
| PolarSurfaceArea | 213.92 |
| Druglikeness | 1.4842 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | hydrazine; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 3 |
| StereoCon |
Click to Load Molecule:
1 - (2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2,4,5-trichlorophenyl)acetamide | 2 - (2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2,4,5-trichlorophenyl)acetamide
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