MolName : (E)-3-(3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide |
MolecularFormula : C15H12N4O4S2 |
Smiles : [O-][N+](c1cccc(/C=C/C(NC(NNC(c2cccs2)=O)=S)=O)c1)=O |
InChI : InChI=1S/C15H12N4O4S2/c20-13(7-6-10-3-1-4-11(9-10)19(22)23)16-15(24)18-17-14(21)12-5-2-8-25-12/h1-9H,(H,17,21)(H2,16,18,20,24) |
InChIK : LLOZYOSVLHQWPO-UHFFFAOYSA-N |
TotalMolweight : 376.416 |
Molweight : 376.416 |
MonoisotopicMass : 376.029996 |
CLogP : 1.0742 |
CLogS : -4.695 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 281.72 |
Relative PSA : 0.49425 |
PolarSurfaceArea : 176.38 |
Druglikeness : -1.8603 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; thio-amide/urea |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |