4-methylbenzenesulfonic acid; 2-[(2-oxidanyl-2-phenyl-ethyl)amino]ethyl carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; 2-[(2-oxidanyl-2-phenyl-ethyl)amino]ethyl carbamimidothioate Openeye Name: 2-[2-[(2-hydroxy-2-phenyl-ethyl)amino]ethyl]isothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid 2-[(2-hydroxy-2-phenylethyl)amino]ethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 2-[(2-hydroxy-2-phenylethyl)amino]ethyl carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-[2-[(2-hydroxy-2-phenyl-ethyl)amino]ethyl]isothiourea; tosylic acid Formula: C25H33N3O7S3 MolecularWeight: 583.74042

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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=CC=C(C=C1)C(CNCCSC(=N)N)O

Isomeric SMILES

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

InChI

InChI=1S/C11H17N3OS.2C7H8O3S/c12-11(13)16-7-6-14-8-10(15)9-4-2-1-3-5-9;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10,14-15H,6-8H2,(H3,12,13);2*2-5H,1H3,(H,8,9,10)