1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
Formula:C19H19N5O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea |
| MolecularFormula | C19H19N5O3S2 |
| Smiles | N#Cc1ccc(/C=N\NC(Nc(cc2)ccc2S(N2CCOCC2)(=O)=O)=S)cc1 |
| InChI | InChI=1S/C19H19N5O3S2/c20-13-15-1-3-16(4-2-15)14-21-23-19(28)22-17-5-7-18(8-6-17)29(25,26)24-9-11-27-12-10-24/h1-8,14H,9-12H2,(H2,22,23,28) |
| InChIK | HHLVQMCEGQGOEI-UHFFFAOYSA-N |
| TotalMolweight | 429.524 |
| Molweight | 429.524 |
| MonoisotopicMass | 429.09293 |
| CLogP | 2.4706 |
| CLogS | -4.3 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 325.54 |
| Relative PSA | 0.36284 |
| PolarSurfaceArea | 147.29 |
| Druglikeness | -4.2048 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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