4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide
Molecular Formula : C12H8N3O3ClS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide is a drug-like molecule.
MolName : 4-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenecarbothioamide |
MolecularFormula : C12H8N3O3ClS |
Smiles : [O-][N+](c1ccc(/C=N\NC(c(cc2)ccc2Cl)=S)o1)=O |
InChI : InChI=1S/C12H8ClN3O3S/c13-9-3-1-8(2-4-9)12(20)15-14-7-10-5-6-11(19-10)16(17)18/h1-7H,(H,15,20) |
InChIK : TYBSQERLXCUWPA-UHFFFAOYSA-N |
TotalMolweight : 309.733 |
Molweight : 309.733 |
MonoisotopicMass : 308.997489 |
CLogP : 3.124 |
CLogS : -5.054 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 230.73 |
Relative PSA : 0.4139 |
PolarSurfaceArea : 115.44 |
Druglikeness : 1.1683 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
Shape Index : 0.7 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |