3-(carbamothioylamino)-2-[4-[(4-nitrophenyl)methoxy]phenyl]propane-1-sulfonic acid

Systemtic Name: 3-(carbamothioylamino)-2-[4-[(4-nitrophenyl)methoxy]phenyl]propane-1-sulfonic acid Openeye Name: 3-(carbamothioylamino)-2-[4-[(4-nitrophenyl)methoxy]phenyl]propane-1-sulfonic acid CAS Name: 3-(carbamothioylamino)-2-[4-[(4-nitrophenyl)methoxy]phenyl]-1-propanesulfonic acid IUPAC Name: 3-(carbamothioylamino)-2-[4-[(4-nitrophenyl)methoxy]phenyl]propane-1-sulfonic acid Traditional Name: 2-[4-(4-nitrobenzyl)oxyphenyl]-3-thioureido-propane-1-sulfonic acid Formula: C17H19N3O6S2 MolecularWeight: 425.47926

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1COC2=CC=C(C=C2)C(CNC(=S)N)CS(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1COC2=CC=C(C=C2)C(CNC(=S)N)CS(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O6S2/c18-17(27)19-9-14(11-28(23,24)25)13-3-7-16(8-4-13)26-10-12-1-5-15(6-2-12)20(21)22/h1-8,14H,9-11H2,(H3,18,19,27)(H,23,24,25)