1-(3-chlorophenyl)-3-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea
Formula:C22H17N6O3ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(3-chlorophenyl)-3-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(3-chlorophenyl)-3-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C22H17N6O3ClS2 |
| Smiles | O=S(c(cc1)ccc1-c1ccc(/C=N\NC(Nc2cccc(Cl)c2)=S)o1)(Nc1ncccn1)=O |
| InChI | InChI=1S/C22H17ClN6O3S2/c23-16-3-1-4-17(13-16)27-22(33)28-26-14-18-7-10-20(32-18)15-5-8-19(9-6-15)34(30,31)29-21-24-11-2-12-25-21/h1-14H,(H,24,25,29)(H2,27,28,33) |
| InChIK | XGTSYFYOMLFFLT-UHFFFAOYSA-N |
| TotalMolweight | 513.001 |
| Molweight | 513.001 |
| MonoisotopicMass | 512.049206 |
| CLogP | 4.2425 |
| CLogS | -7.117 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 375.6 |
| Relative PSA | 0.3688 |
| PolarSurfaceArea | 161.98 |
| Druglikeness | 7.079 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-(3-chlorophenyl)-3-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea | 2 - 1-(3-chlorophenyl)-3-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea
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