[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C12H9N4O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C12H9N4O3BrS |
| Smiles | NC(N/N=C\c1ccc(-c(ccc(Br)c2)c2[N+]([O-])=O)o1)=S |
| InChI | InChI=1S/C12H9BrN4O3S/c13-7-1-3-9(10(5-7)17(18)19)11-4-2-8(20-11)6-15-16-12(14)21/h1-6H,(H3,14,16,21) |
| InChIK | RZZNSFNGAMBYSJ-UHFFFAOYSA-N |
| TotalMolweight | 369.198 |
| Molweight | 369.198 |
| MonoisotopicMass | 367.957872 |
| CLogP | 2.2745 |
| CLogS | -5.652 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 242.46 |
| Relative PSA | 0.45686 |
| PolarSurfaceArea | 141.46 |
| Druglikeness | -2.4219 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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