methanesulfonic acid; 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate

Systemtic Name: methanesulfonic acid; 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate Openeye Name: methanesulfonic acid; 2-[2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl]isothiourea CAS Name: carbamimidothioic acid 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester; methanesulfonic acid IUPAC Name: methanesulfonic acid; 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate Traditional Name: mesylic acid; 2-[2-[4-(4-nitrobenzyl)oxyphenyl]ethyl]isothiourea Formula: C17H21N3O6S2 MolecularWeight: 427.49514

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)