1-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C23H17N6O3F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C23H17N6O3F3S2 |
| Smiles | O=S(c(cc1)ccc1-c1ccc(/C=N\NC(Nc2c(C(F)(F)F)cccc2)=S)o1)(Nc1ncccn1)=O |
| InChI | InChI=1S/C23H17F3N6O3S2/c24-23(25,26)18-4-1-2-5-19(18)30-22(36)31-29-14-16-8-11-20(35-16)15-6-9-17(10-7-15)37(33,34)32-21-27-12-3-13-28-21/h1-14H,(H,27,28,32)(H2,30,31,36) |
| InChIK | GGPVZJRZYFBOKM-UHFFFAOYSA-N |
| TotalMolweight | 546.553 |
| Molweight | 546.553 |
| MonoisotopicMass | 546.075563 |
| CLogP | 4.4848 |
| CLogS | -7.159 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 389.64 |
| Relative PSA | 0.35551 |
| PolarSurfaceArea | 161.98 |
| Druglikeness | -2.1823 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
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