MolName : 4-(3-nitrophenyl)-1,3-dihydroimidazole-2-thione;hydrochloride |
MolecularFormula : HCl.C9H7N3O2S |
Smiles : [O-][N+](c1cccc(C(N2)=CNC2=S)c1)=O.Cl |
InChI : InChI=1S/C9H7N3O2S.ClH/c13-12(14)7-3-1-2-6(4-7)8-5-10-9(15)11-8;/h1-5H,(H2,10,11,15);1H |
InChIK : SPLGVENSJDSTRQ-UHFFFAOYSA-N |
TotalMolweight : 257.701 |
Molweight : 221.24 |
MonoisotopicMass : 221.025897 |
CLogP : 0.5935 |
CLogS : -3.082 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 163.77 |
Relative PSA : 0.49667 |
PolarSurfaceArea : 101.97 |
Druglikeness : -5.25 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; thio-amide/urea |
Shape Index : 0.6 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |