4-methylbenzenesulfonic acid; 3-oxidanylidenebutyl carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; 3-oxidanylidenebutyl carbamimidothioate Openeye Name: 4-methylbenzenesulfonic acid; 2-(3-oxobutyl)isothiourea CAS Name: carbamimidothioic acid 3-oxobutyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; 3-oxobutyl carbamimidothioate Traditional Name: 2-(3-ketobutyl)isothiourea; tosylic acid Formula: C12H18N2O4S2 MolecularWeight: 318.41232

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8O3S.C5H10N2OS/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(8)2-3-9-5(6)7/h2-5H,1H3,(H,8,9,10);2-3H2,1H3,(H3,6,7)