1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Formula:C15H20N5OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea |
| MolecularFormula | C15H20N5OS |
| Smiles | N#Cc1ccc(/C=N\NC(NCC[NH+]2CCOCC2)=S)cc1 |
| InChI | InChI=1S/C15H19N5OS/c16-11-13-1-3-14(4-2-13)12-18-19-15(22)17-5-6-20-7-9-21-10-8-20/h1-4,12H,5-10H2,(H2,17,19,22)/p+1 |
| InChIK | MKGRSWWZXXKPQL-UHFFFAOYSA-O |
| TotalMolweight | 318.424 |
| Molweight | 318.424 |
| MonoisotopicMass | 318.138855 |
| CLogP | -0.7218 |
| CLogS | -3.077 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 278.76 |
| Relative PSA | 0.37157 |
| PolarSurfaceArea | 105.97 |
| Druglikeness | -3.9175 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.77273 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea | 2 - 1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off