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C20H25N4O2S2 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazin-4-ium-1-carbothioamide | Chemryt

4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazin-4-ium-1-carbothioamide

Molecular Formula : C20H25N4O2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazin-4-ium-1-carbothioamide

MolecularFormula : C20H25N4O2S2

Smiles : NS(c(cc1)ccc1NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S)(=O)=O

InChI : InChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/p+1

InChIK : ZUQIFHLBPBLRRM-UHFFFAOYSA-O

TotalMolweight : 417.577

Molweight : 417.577

MonoisotopicMass : 417.141891

CLogP : 0.6675

CLogS : -3.167

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 330.73

Relative PSA : 0.31582

PolarSurfaceArea : 120.34

Druglikeness : 2.6001

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.67857

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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