1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea
Formula:C25H24N6O3S3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea |
| MolecularFormula | C25H24N6O3S3 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C25H24N6O3S3/c32-37(33,30-12-14-34-15-13-30)22-10-8-20(9-11-22)27-25(35)28-26-17-19-18-31(21-5-2-1-3-6-21)29-24(19)23-7-4-16-36-23/h1-11,16-18H,12-15H2,(H2,27,28,35) |
| InChIK | XAWIRPIDISBIIU-UHFFFAOYSA-N |
| TotalMolweight | 552.703 |
| Molweight | 552.703 |
| MonoisotopicMass | 552.107199 |
| CLogP | 3.5775 |
| CLogS | -4.961 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 407.25 |
| Relative PSA | 0.35055 |
| PolarSurfaceArea | 169.56 |
| Druglikeness | 7.0839 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea | 2 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea
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