[4-(3,5-dimethylphenyl)-4-oxidanylidene-butyl] carbamimidothioate; 4-methylbenzenesulfonic acid

Systemtic Name: [4-(3,5-dimethylphenyl)-4-oxidanylidene-butyl] carbamimidothioate; 4-methylbenzenesulfonic acid Openeye Name: 2-[4-(3,5-dimethylphenyl)-4-oxo-butyl]isothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid [4-(3,5-dimethylphenyl)-4-oxobutyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: [4-(3,5-dimethylphenyl)-4-oxobutyl] carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-[4-(3,5-dimethylphenyl)-4-keto-butyl]isothiourea; tosylic acid Formula: C20H26N2O4S2 MolecularWeight: 422.56144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=CC(=C1)C(=O)CCCSC(=N)N)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=CC(=C1)C(=O)CCCSC(=N)N)C

InChI

InChI=1S/C13H18N2OS.C7H8O3S/c1-9-6-10(2)8-11(7-9)12(16)4-3-5-17-13(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3,(H3,14,15);2-5H,1H3,(H,8,9,10)