1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
Formula:C18H28N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea |
| MolecularFormula | C18H28N5O2S |
| Smiles | S=C(NCC[NH+]1CCOCC1)N/N=C\c(cc1)ccc1N1CCOCC1 |
| InChI | InChI=1S/C18H27N5O2S/c26-18(19-5-6-22-7-11-24-12-8-22)21-20-15-16-1-3-17(4-2-16)23-9-13-25-14-10-23/h1-4,15H,5-14H2,(H2,19,21,26)/p+1 |
| InChIK | DCNXWOSMHYWDQY-UHFFFAOYSA-O |
| TotalMolweight | 378.519 |
| Molweight | 378.519 |
| MonoisotopicMass | 378.19637 |
| CLogP | -0.8884 |
| CLogS | -2.407 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 318.89 |
| Relative PSA | 0.32478 |
| PolarSurfaceArea | 94.65 |
| Druglikeness | 3.1308 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea | 2 - 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
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