5-[(3-methylphenyl)amino]-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-thiadiazole-2-thione

Systemtic Name: 5-[(3-methylphenyl)amino]-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-thiadiazole-2-thione Openeye Name: 5-(3-methylanilino)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-thiadiazole-2-thione CAS Name: 5-(3-methylanilino)-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,3,4-thiadiazole-2-thione IUPAC Name: 5-(3-methylanilino)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-thiadiazole-2-thione Traditional Name: 5-(m-toluidino)-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,3,4-thiadiazole-2-thione Formula: C18H22N7S2+ MolecularWeight: 400.54418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C18H21N7S2/c1-14-4-2-5-15(12-14)21-17-22-25(18(26)27-17)13-23-8-10-24(11-9-23)16-19-6-3-7-20-16/h2-7,12H,8-11,13H2,1H3,(H,21,22)/p+1