4-methylbenzenesulfonic acid; (3-oxidanylidene-3-phenylazanyl-propyl) carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; (3-oxidanylidene-3-phenylazanyl-propyl) carbamimidothioate Openeye Name: 3-carbamimidoylsulfanyl-N-phenyl-propanamide; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid (3-anilino-3-oxopropyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (3-anilino-3-oxopropyl) carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 3-(amidinothio)-N-phenyl-propionamide; tosylic acid Formula: C17H21N3O4S2 MolecularWeight: 395.49634

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)NC(=O)CCSC(=N)N

Isomeric SMILES

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

InChI

InChI=1S/C10H13N3OS.C7H8O3S/c11-10(12)15-7-6-9(14)13-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7H2,(H3,11,12)(H,13,14);2-5H,1H3,(H,8,9,10)