1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
Formula:C18H15N4O3F5S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C18H15N4O3F5S2 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c(c(F)c(c(F)c1F)F)c1F)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C18H15F5N4O3S2/c19-13-12(14(20)16(22)17(23)15(13)21)9-24-26-18(31)25-10-1-3-11(4-2-10)32(28,29)27-5-7-30-8-6-27/h1-4,9H,5-8H2,(H2,25,26,31) |
| InChIK | OVSFSEOABCQEDB-UHFFFAOYSA-N |
| TotalMolweight | 494.464 |
| Molweight | 494.464 |
| MonoisotopicMass | 494.050571 |
| CLogP | 3.139 |
| CLogS | -5.097 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 335.58 |
| Relative PSA | 0.31158 |
| PolarSurfaceArea | 123.5 |
| Druglikeness | -5.4661 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 9 |
| Amides | 1 |
| StereoCon |
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1 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea | 2 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
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