[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
Formula:C15H11N3O2BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate |
| MolecularFormula | C15H11N3O2BrClS |
| Smiles | NC(N/N=C\c(cc(cc1)Br)c1OC(c(cccc1)c1Cl)=O)=S |
| InChI | InChI=1S/C15H11BrClN3O2S/c16-10-5-6-13(9(7-10)8-19-20-15(18)23)22-14(21)11-3-1-2-4-12(11)17/h1-8H,(H3,18,20,23) |
| InChIK | CNMCMVUWSVAEAB-UHFFFAOYSA-N |
| TotalMolweight | 412.694 |
| Molweight | 412.694 |
| MonoisotopicMass | 410.944385 |
| CLogP | 4.2937 |
| CLogS | -5.938 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 272.27 |
| Relative PSA | 0.32791 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 0.2727 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate | 2 - [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
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