1-(3,4-dichlorophenyl)-3-[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea
Formula:C22H15N3OCl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(3,4-dichlorophenyl)-3-[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(3,4-dichlorophenyl)-3-[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea |
| MolecularFormula | C22H15N3OCl2S |
| Smiles | S=C(Nc(cc1)cc(Cl)c1Cl)N/N=C\c1ccc(-c2cccc3ccccc23)o1 |
| InChI | InChI=1S/C22H15Cl2N3OS/c23-19-10-8-15(12-20(19)24)26-22(29)27-25-13-16-9-11-21(28-16)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H,(H2,26,27,29) |
| InChIK | KSOJDLYGEHLGSQ-UHFFFAOYSA-N |
| TotalMolweight | 440.353 |
| Molweight | 440.353 |
| MonoisotopicMass | 439.031286 |
| CLogP | 6.9375 |
| CLogS | -8.859 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 328.3 |
| Relative PSA | 0.23314 |
| PolarSurfaceArea | 81.65 |
| Druglikeness | 4.4904 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 1-(3,4-dichlorophenyl)-3-[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea | 2 - 1-(3,4-dichlorophenyl)-3-[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea
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