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

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

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1=CC=C(C=C1)C([N+](=O)[O-])OC2=CC=C(C=C2)CCSC(=N)N

Isomeric SMILES

CS(=O)(=O)O.C1=CC=C(C=C1)C([N+](=O)[O-])OC2=CC=C(C=C2)CCSC(=N)N

InChI

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