(2R)-2-[(3-methylsulfanylphenyl)amino]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: (2R)-2-[(3-methylsulfanylphenyl)amino]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one Openeye Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3-methylsulfanylanilino)propan-1-one CAS Name: (2R)-2-[3-(methylthio)anilino]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-propanone IUPAC Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3-methylsulfanylanilino)propan-1-one Traditional Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[3-(methylthio)anilino]propan-1-one Formula: C21H28N3OS+ MolecularWeight: 370.53152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC3=CC(=CC=C3)SC

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC3=CC(=CC=C3)SC

InChI

InChI=1S/C21H27N3OS/c1-17(22-19-9-6-10-20(15-19)26-2)21(25)24-13-11-23(12-14-24)16-18-7-4-3-5-8-18/h3-10,15,17,22H,11-14,16H2,1-2H3/p+1/t17-/m1/s1