N-(4-butylphenyl)-4-(phenylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(4-butylphenyl)-4-(phenylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-benzyl-N-(4-butylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(4-butylphenyl)-4-(phenylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-benzyl-N-(4-butylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-benzyl-N-(4-butylphenyl)piperazin-4-ium-1-carbothioamide Formula: C22H30N3S+ MolecularWeight: 368.5587

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H29N3S/c1-2-3-7-19-10-12-21(13-11-19)23-22(26)25-16-14-24(15-17-25)18-20-8-5-4-6-9-20/h4-6,8-13H,2-3,7,14-18H2,1H3,(H,23,26)/p+1