[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C15H12N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C15H12N3O2BrS |
| Smiles | NC(N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O)=S |
| InChI | InChI=1S/C15H12BrN3O2S/c16-12-5-3-11(4-6-12)14(20)21-13-7-1-10(2-8-13)9-18-19-15(17)22/h1-9H,(H3,17,19,22) |
| InChIK | JOHDNKAXYLUPCY-UHFFFAOYSA-N |
| TotalMolweight | 378.249 |
| Molweight | 378.249 |
| MonoisotopicMass | 376.983358 |
| CLogP | 3.6877 |
| CLogS | -5.202 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 256.85 |
| Relative PSA | 0.3476 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 0.20026 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off