[(Z)-[5-bromo-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
Formula:C16H16N3O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-[5-bromo-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[5-bromo-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H16N3O2BrS |
| Smiles | NC(N/N=C\c(cc(cc1)Br)c1OCCOc1ccccc1)=S |
| InChI | InChI=1S/C16H16BrN3O2S/c17-13-6-7-15(12(10-13)11-19-20-16(18)23)22-9-8-21-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H3,18,20,23) |
| InChIK | HXYIRNNOFHMNGD-UHFFFAOYSA-N |
| TotalMolweight | 394.292 |
| Molweight | 394.292 |
| MonoisotopicMass | 393.014658 |
| CLogP | 3.6122 |
| CLogS | -5 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 276.62 |
| Relative PSA | 0.31176 |
| PolarSurfaceArea | 100.96 |
| Druglikeness | -6.87 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - [(Z)-[5-bromo-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea | 2 - [(Z)-[5-bromo-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off