1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea
Formula:C12H10N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C12H10N4O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Nc2ccccc2)=S)o1)=O |
| InChI | InChI=1S/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-15-12(20)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,20) |
| InChIK | CUHPRPSWISMFMH-UHFFFAOYSA-N |
| TotalMolweight | 290.302 |
| Molweight | 290.302 |
| MonoisotopicMass | 290.047361 |
| CLogP | 2.2107 |
| CLogS | -4.988 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 226.77 |
| Relative PSA | 0.47167 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | 1.0391 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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