4-methylbenzenesulfonic acid; [4-oxidanylidene-4-(2,4,6-trimethylphenyl)butyl] carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; [4-oxidanylidene-4-(2,4,6-trimethylphenyl)butyl] carbamimidothioate Openeye Name: 4-methylbenzenesulfonic acid; 2-[4-oxo-4-(2,4,6-trimethylphenyl)butyl]isothiourea CAS Name: carbamimidothioic acid [4-oxo-4-(2,4,6-trimethylphenyl)butyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; [4-oxo-4-(2,4,6-trimethylphenyl)butyl] carbamimidothioate Traditional Name: 2-(4-keto-4-mesityl-butyl)isothiourea; tosylic acid Formula: C21H28N2O4S2 MolecularWeight: 436.58802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H20N2OS.C7H8O3S/c1-9-7-10(2)13(11(3)8-9)12(17)5-4-6-18-14(15)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,4-6H2,1-3H3,(H3,15,16);2-5H,1H3,(H,8,9,10)