4-methylbenzenesulfonic acid; (4-oxidanylidene-4-phenyl-butyl) carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; (4-oxidanylidene-4-phenyl-butyl) carbamimidothioate Openeye Name: 4-methylbenzenesulfonic acid; 2-(4-oxo-4-phenyl-butyl)isothiourea CAS Name: carbamimidothioic acid (4-oxo-4-phenylbutyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; (4-oxo-4-phenylbutyl) carbamimidothioate Traditional Name: 2-(4-keto-4-phenyl-butyl)isothiourea; tosylic acid Formula: C18H22N2O4S2 MolecularWeight: 394.50828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H14N2OS.C7H8O3S/c12-11(13)15-8-4-7-10(14)9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-8H2,(H3,12,13);2-5H,1H3,(H,8,9,10)