1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
Formula:C22H25N5O4Cl2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea |
| MolecularFormula | C22H25N5O4Cl2S2 |
| Smiles | O=S(c(cc1)cc(NC(N/N=C\c(ccc(Cl)c2)c2Cl)=S)c1N1CCOCC1)(N1CCOCC1)=O |
| InChI | InChI=1S/C22H25Cl2N5O4S2/c23-17-2-1-16(19(24)13-17)15-25-27-22(34)26-20-14-18(35(30,31)29-7-11-33-12-8-29)3-4-21(20)28-5-9-32-10-6-28/h1-4,13-15H,5-12H2,(H2,26,27,34) |
| InChIK | WHAPQOCYEPBEBC-UHFFFAOYSA-N |
| TotalMolweight | 558.51 |
| Molweight | 558.51 |
| MonoisotopicMass | 557.072499 |
| CLogP | 3.516 |
| CLogS | -5.102 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 396.51 |
| Relative PSA | 0.29787 |
| PolarSurfaceArea | 135.97 |
| Druglikeness | 5.4768 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea | 2 - 1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
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