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C22H28N3S N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide | Chemryt

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

Molecular Formula : C22H28N3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C22H28N3S

Smiles : S=C(NCCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C22H27N3S/c26-22(23-14-13-21-10-5-2-6-11-21)25-18-16-24(17-19-25)15-7-12-20-8-3-1-4-9-20/h1-12H,13-19H2,(H,23,26)/p+1

InChIK : MQHZEXQCGDCGES-UHFFFAOYSA-O

TotalMolweight : 366.551

Molweight : 366.551

MonoisotopicMass : 366.200392

CLogP : 2.043

CLogS : -3.196

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 321.15

Relative PSA : 0.1887

PolarSurfaceArea : 51.8

Druglikeness : 1.7863

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.73077

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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