1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea
Formula:C19H18N5O3ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea |
| MolecularFormula | C19H18N5O3ClS2 |
| Smiles | N#Cc1ccc(/C=N\NC(Nc(cc(cc2)S(N3CCOCC3)(=O)=O)c2Cl)=S)cc1 |
| InChI | InChI=1S/C19H18ClN5O3S2/c20-17-6-5-16(30(26,27)25-7-9-28-10-8-25)11-18(17)23-19(29)24-22-13-15-3-1-14(12-21)2-4-15/h1-6,11,13H,7-10H2,(H2,23,24,29) |
| InChIK | CDOBNPZFXKAJGK-UHFFFAOYSA-N |
| TotalMolweight | 463.969 |
| Molweight | 463.969 |
| MonoisotopicMass | 463.053957 |
| CLogP | 3.0766 |
| CLogS | -5.036 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 340.96 |
| Relative PSA | 0.34643 |
| PolarSurfaceArea | 147.29 |
| Druglikeness | -4.691 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea | 2 - 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(4-cyanophenyl)methylideneamino]thiourea
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