4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide
Formula:C12H8N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide is a drug-like molecule.
| MolName | 4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide |
| MolecularFormula | C12H8N3O3ClS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c(cc2)ccc2Cl)=S)o1)=O |
| InChI | InChI=1S/C12H8ClN3O3S/c13-9-3-1-8(2-4-9)12(20)15-14-7-10-5-6-11(19-10)16(17)18/h1-7H,(H,15,20) |
| InChIK | TYBSQERLXCUWPA-UHFFFAOYSA-N |
| TotalMolweight | 309.733 |
| Molweight | 309.733 |
| MonoisotopicMass | 308.997489 |
| CLogP | 3.124 |
| CLogS | -5.054 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 230.73 |
| Relative PSA | 0.4139 |
| PolarSurfaceArea | 115.44 |
| Druglikeness | 1.1683 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| 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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