1-(furan-2-ylmethyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C17H14N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(furan-2-ylmethyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(furan-2-ylmethyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C17H14N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(NCc2ccco2)=S)o1)=O |
| InChI | InChI=1S/C17H14N4O4S/c22-21(23)13-5-3-12(4-6-13)16-8-7-15(25-16)11-19-20-17(26)18-10-14-2-1-9-24-14/h1-9,11H,10H2,(H2,18,20,26) |
| InChIK | SBGNCLAXPFICCI-UHFFFAOYSA-N |
| TotalMolweight | 370.388 |
| Molweight | 370.388 |
| MonoisotopicMass | 370.073576 |
| CLogP | 2.5076 |
| CLogS | -5.739 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 289.98 |
| Relative PSA | 0.41751 |
| PolarSurfaceArea | 140.61 |
| Druglikeness | -0.60233 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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