4-methylbenzenesulfonic acid; 2-pyridin-4-ylethyl carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; 2-pyridin-4-ylethyl carbamimidothioate Openeye Name: 4-methylbenzenesulfonic acid; 2-[2-(4-pyridyl)ethyl]isothiourea CAS Name: carbamimidothioic acid 2-pyridin-4-ylethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; 2-pyridin-4-ylethyl carbamimidothioate Traditional Name: 2-[2-(4-pyridyl)ethyl]isothiourea; tosylic acid Formula: C22H27N3O6S3 MolecularWeight: 525.66128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CN=CC=C1CCSC(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CN=CC=C1CCSC(=N)N

InChI

InChI=1S/C8H11N3S.2C7H8O3S/c9-8(10)12-6-3-7-1-4-11-5-2-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-5H,3,6H2,(H3,9,10);2*2-5H,1H3,(H,8,9,10)