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MolName : 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

MolecularFormula : C15H19N5O2S

Smiles : [O-][N+](c1c(/C=N\NC(NC2C(CC3)CCN3C2)=S)cccc1)=O

InChI : InChI=1S/C15H19N5O2S/c21-20(22)14-4-2-1-3-12(14)9-16-18-15(23)17-13-10-19-7-5-11(13)6-8-19/h1-4,9,11,13H,5-8,10H2,(H2,17,18,23)/t13-/m0/s1

InChIK : LKFMBIGNDSTNPC-ZDUSSCGKSA-N

TotalMolweight : 333.415

Molweight : 333.415

MonoisotopicMass : 333.125945

CLogP : 0.6688

CLogS : -3.737

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 254.42

Relative PSA : 0.3789

PolarSurfaceArea : 117.57

Druglikeness : 2.1389

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea

Shape Index : 0.56522

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate