1-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
Formula:C12H9N3OBr2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C12H9N3OBr2S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c(o1)cc(Br)c1Br |
| InChI | InChI=1S/C12H9Br2N3OS/c13-10-6-9(18-11(10)14)7-15-17-12(19)16-8-4-2-1-3-5-8/h1-7H,(H2,16,17,19) |
| InChIK | LYVUGRRGIZDNHP-UHFFFAOYSA-N |
| TotalMolweight | 403.097 |
| Molweight | 403.097 |
| MonoisotopicMass | 400.883304 |
| CLogP | 4.3287 |
| CLogS | -5.434 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 240.36 |
| Relative PSA | 0.31844 |
| PolarSurfaceArea | 81.65 |
| Druglikeness | -2.9542 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
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