1-(4-fluorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C14H11N4O2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-fluorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-fluorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H11N4O2FS |
| Smiles | [O-][N+](c1cccc(/C=N\NC(Nc(cc2)ccc2F)=S)c1)=O |
| InChI | InChI=1S/C14H11FN4O2S/c15-11-4-6-12(7-5-11)17-14(22)18-16-9-10-2-1-3-13(8-10)19(20)21/h1-9H,(H2,17,18,22) |
| InChIK | KBCNKUGNYSBTIM-UHFFFAOYSA-N |
| TotalMolweight | 318.331 |
| Molweight | 318.331 |
| MonoisotopicMass | 318.058674 |
| CLogP | 2.7714 |
| CLogS | -5.095 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 243.43 |
| Relative PSA | 0.38142 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -4.3731 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-fluorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea | 2 - 1-(4-fluorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off