[(Z)-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
Formula:C13H9N4O3F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C13H9N4O3F3S |
| Smiles | NC(N/N=C\c1ccc(-c(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)o1)=S |
| InChI | InChI=1S/C13H9F3N4O3S/c14-13(15,16)7-1-3-9(10(5-7)20(21)22)11-4-2-8(23-11)6-18-19-12(17)24/h1-6H,(H3,17,19,24) |
| InChIK | QEQCKQAZPYBERI-UHFFFAOYSA-N |
| TotalMolweight | 358.299 |
| Molweight | 358.299 |
| MonoisotopicMass | 358.034745 |
| CLogP | 2.3976 |
| CLogS | -5.596 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 253.29 |
| Relative PSA | 0.43732 |
| PolarSurfaceArea | 141.46 |
| Druglikeness | -7.8219 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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