N-[4-[(2S)-butan-2-yl]phenyl]-4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide CAS Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(1-ethyl-5-methyl-4-pyrazolyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide Formula: C22H34N5S+ MolecularWeight: 400.60386

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H33N5S/c1-5-17(3)19-7-9-21(10-8-19)24-22(28)26-13-11-25(12-14-26)16-20-15-23-27(6-2)18(20)4/h7-10,15,17H,5-6,11-14,16H2,1-4H3,(H,24,28)/p+1/t17-/m0/s1