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C20H23N3BrS N-(4-bromophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide | Chemryt

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

Molecular Formula : C20H23N3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C20H23N3BrS

Smiles : S=C(Nc(cc1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H22BrN3S/c21-18-8-10-19(11-9-18)22-20(25)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,25)/p+1

InChIK : YJMCQDCQMSYATA-UHFFFAOYSA-O

TotalMolweight : 417.394

Molweight : 417.394

MonoisotopicMass : 416.079603

CLogP : 2.6287

CLogS : -4.102

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 312.26

Relative PSA : 0.19407

PolarSurfaceArea : 51.8

Druglikeness : -0.38725

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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