phenacyl carbamimidothioate; 2,4,6-trimethylbenzenesulfonic acid

Systemtic Name: phenacyl carbamimidothioate; 2,4,6-trimethylbenzenesulfonic acid Openeye Name: 2-phenacylisothiourea; 2,4,6-trimethylbenzenesulfonic acid CAS Name: carbamimidothioic acid phenacyl ester; 2,4,6-trimethylbenzenesulfonic acid IUPAC Name: phenacyl carbamimidothioate; 2,4,6-trimethylbenzenesulfonic acid Traditional Name: 2-phenacylisothiourea; 2,4,6-trimethylbesylic acid Formula: C18H22N2O4S2 MolecularWeight: 394.50828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H10N2OS.C9H12O3S/c10-9(11)13-6-8(12)7-4-2-1-3-5-7;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-5H,6H2,(H3,10,11);4-5H,1-3H3,(H,10,11,12)