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C22H24N3O3S N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide | Chemryt

N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide

Molecular Formula : C22H24N3O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide

MolecularFormula : C22H24N3O3S

Smiles : O=C(c(cc1)cc2c1OCO2)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S

InChI : InChI=1S/C22H23N3O3S/c26-21(18-8-9-19-20(15-18)28-16-27-19)23-22(29)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,23,26,29)/p+1

InChIK : HAOBAARHTNHQJH-UHFFFAOYSA-O

TotalMolweight : 410.517

Molweight : 410.517

MonoisotopicMass : 410.153837

CLogP : 1.8067

CLogS : -3.924

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 331.64

Relative PSA : 0.28235

PolarSurfaceArea : 87.33

Druglikeness : 2.5671

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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