1-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
Formula:C22H27N5O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea |
| MolecularFormula | C22H27N5O4S2 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c(cc1)ccc1N1CCOCC1)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C22H27N5O4S2/c28-33(29,27-11-15-31-16-12-27)21-7-3-19(4-8-21)24-22(32)25-23-17-18-1-5-20(6-2-18)26-9-13-30-14-10-26/h1-8,17H,9-16H2,(H2,24,25,32) |
| InChIK | BKHVHXZYQFWWFF-UHFFFAOYSA-N |
| TotalMolweight | 489.619 |
| Molweight | 489.619 |
| MonoisotopicMass | 489.150445 |
| CLogP | 2.304 |
| CLogS | -3.63 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 365.67 |
| Relative PSA | 0.323 |
| PolarSurfaceArea | 135.97 |
| Druglikeness | 4.984 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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