(2E)-N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-6,8-dichlorochromene-3-carboxamide
Formula:C17H11N4O2BrCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(2E)-N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-6,8-dichlorochromene-3-carboxamide is a drug-like molecule.
| MolName | (2E)-N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-6,8-dichlorochromene-3-carboxamide |
| MolecularFormula | C17H11N4O2BrCl2S |
| Smiles | NC(N/N=C1/Oc(c(Cl)cc(Cl)c2)c2C=C1C(Nc(cc1)ccc1Br)=O)=S |
| InChI | InChI=1S/C17H11BrCl2N4O2S/c18-9-1-3-11(4-2-9)22-15(25)12-6-8-5-10(19)7-13(20)14(8)26-16(12)23-24-17(21)27/h1-7H,(H,22,25)(H3,21,24,27) |
| InChIK | NEQXOSDICZHINA-UHFFFAOYSA-N |
| TotalMolweight | 486.176 |
| Molweight | 486.176 |
| MonoisotopicMass | 483.916311 |
| CLogP | 4.2 |
| CLogS | -6.732 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 308.57 |
| Relative PSA | 0.32647 |
| PolarSurfaceArea | 120.83 |
| Druglikeness | 2.435 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (2E)-N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-6,8-dichlorochromene-3-carboxamide | 2 - (2E)-N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-6,8-dichlorochromene-3-carboxamide
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