1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C13H9N4O3F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C13H9N4O3F3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Nc2c(C(F)(F)F)cccc2)=S)o1)=O |
| InChI | InChI=1S/C13H9F3N4O3S/c14-13(15,16)9-3-1-2-4-10(9)18-12(24)19-17-7-8-5-6-11(23-8)20(21)22/h1-7H,(H2,18,19,24) |
| InChIK | YWKQPLJCJREVRU-UHFFFAOYSA-N |
| TotalMolweight | 358.299 |
| Molweight | 358.299 |
| MonoisotopicMass | 358.034745 |
| CLogP | 3.059 |
| CLogS | -5.766 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 256.23 |
| Relative PSA | 0.41744 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | -6.1509 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| 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 |
Click to Load Molecule:
1 - 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off