1-(3-fluorophenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C18H13N4O3FS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(3-fluorophenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3-fluorophenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C18H13N4O3FS |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N\NC(Nc3cc(F)ccc3)=S)o2)c1)=O |
| InChI | InChI=1S/C18H13FN4O3S/c19-13-4-2-5-14(10-13)21-18(27)22-20-11-16-7-8-17(26-16)12-3-1-6-15(9-12)23(24)25/h1-11H,(H2,21,22,27) |
| InChIK | VMWLGSDCUSJQTK-UHFFFAOYSA-N |
| TotalMolweight | 384.39 |
| Molweight | 384.39 |
| MonoisotopicMass | 384.069239 |
| CLogP | 3.7103 |
| CLogS | -6.555 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 292.88 |
| Relative PSA | 0.3652 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | -1.9705 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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