1-[(Z)-benzylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Formula:C14H21N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-benzylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-benzylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea |
| MolecularFormula | C14H21N4OS |
| Smiles | S=C(NCC[NH+]1CCOCC1)N/N=C\c1ccccc1 |
| InChI | InChI=1S/C14H20N4OS/c20-14(15-6-7-18-8-10-19-11-9-18)17-16-12-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,15,17,20)/p+1 |
| InChIK | ZRLFIFOSZLCTMJ-UHFFFAOYSA-O |
| TotalMolweight | 293.414 |
| Molweight | 293.414 |
| MonoisotopicMass | 293.143606 |
| CLogP | -0.5574 |
| CLogS | -2.304 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 257.05 |
| Relative PSA | 0.3502 |
| PolarSurfaceArea | 82.18 |
| Druglikeness | 0.3625 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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 |
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