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C21H24N3O2S N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide | Chemryt

N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Molecular Formula : C21H24N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

MolecularFormula : C21H24N3O2S

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

InChI : InChI=1S/C21H23N3O2S/c27-21(22-18-8-9-19-20(15-18)26-16-25-19)24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,22,27)/p+1

InChIK : SGYLOBLJHUBVMU-UHFFFAOYSA-O

TotalMolweight : 382.507

Molweight : 382.507

MonoisotopicMass : 382.158922

CLogP : 2.0149

CLogS : -3.979

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 313.89

Relative PSA : 0.25678

PolarSurfaceArea : 70.26

Druglikeness : 1.3645

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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