MolName : 1-(4-fluorophenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
MolecularFormula : C18H13N4O3FS |
Smiles : [O-][N+](c1cccc(-c2ccc(/C=N\NC(Nc(cc3)ccc3F)=S)o2)c1)=O |
InChI : InChI=1S/C18H13FN4O3S/c19-13-4-6-14(7-5-13)21-18(27)22-20-11-16-8-9-17(26-16)12-2-1-3-15(10-12)23(24)25/h1-11H,(H2,21,22,27) |
InChIK : GYCGSWKPRFUJGN-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 : 0.66667 |
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 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |