1-(4-chlorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
Formula:C12H9N4O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(4-chlorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-chlorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea |
| MolecularFormula | C12H9N4O3ClS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Nc(cc2)ccc2Cl)=S)o1)=O |
| InChI | InChI=1S/C12H9ClN4O3S/c13-8-1-3-9(4-2-8)15-12(21)16-14-7-10-5-6-11(20-10)17(18)19/h1-7H,(H2,15,16,21) |
| InChIK | YWUZBXSWVATQJY-UHFFFAOYSA-N |
| TotalMolweight | 324.747 |
| Molweight | 324.747 |
| MonoisotopicMass | 324.008388 |
| CLogP | 2.8167 |
| CLogS | -5.724 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 242.19 |
| Relative PSA | 0.44164 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | 1.075 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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