1-[(Z)-benzylideneamino]-1-(2-cyanoethyl)thiourea
Formula:C11H12N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-benzylideneamino]-1-(2-cyanoethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-benzylideneamino]-1-(2-cyanoethyl)thiourea |
| MolecularFormula | C11H12N4S |
| Smiles | NC(N(CCC#N)/N=C\c1ccccc1)=S |
| InChI | InChI=1S/C11H12N4S/c12-7-4-8-15(11(13)16)14-9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2,(H2,13,16) |
| InChIK | SVJYPCKRPNYOBS-UHFFFAOYSA-N |
| TotalMolweight | 232.31 |
| Molweight | 232.31 |
| MonoisotopicMass | 232.078266 |
| CLogP | 1.6753 |
| CLogS | -3.111 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 198.78 |
| Relative PSA | 0.36166 |
| PolarSurfaceArea | 97.5 |
| Druglikeness | -3.4231 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-benzylideneamino]-1-(2-cyanoethyl)thiourea | 2 - 1-[(Z)-benzylideneamino]-1-(2-cyanoethyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off