4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoate
Formula:C16H11N3O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoate |
| MolecularFormula | C16H11N3O2F3S |
| Smiles | [O-]C(c1ccc(/C=N\NC(Nc2c(C(F)(F)F)cccc2)=S)cc1)=O |
| InChI | InChI=1S/C16H12F3N3O2S/c17-16(18,19)12-3-1-2-4-13(12)21-15(25)22-20-9-10-5-7-11(8-6-10)14(23)24/h1-9H,(H,23,24)(H2,21,22,25)/p-1 |
| InChIK | QLWVAJIXPAKUKV-UHFFFAOYSA-M |
| TotalMolweight | 366.342 |
| Molweight | 366.342 |
| MonoisotopicMass | 366.052406 |
| CLogP | 1.8496 |
| CLogS | -5.112 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 268.15 |
| Relative PSA | 0.3347 |
| PolarSurfaceArea | 108.64 |
| Druglikeness | -4.8889 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off