sodium 4-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1-sulfonate

Systemtic Name: sodium 4-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1-sulfonate Openeye Name: sodium 4-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1-sulfonate CAS Name: sodium 4-[[(4-butoxyanilino)-sulfanylidenemethyl]amino]-1-naphthalenesulfonate IUPAC Name: sodium 4-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1-sulfonate Traditional Name: sodium 4-[(4-butoxyphenyl)thiocarbamoylamino]naphthalene-1-sulfonate Formula: C21H21N2NaO4S2 MolecularWeight: 452.52221

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C21H22N2O4S2.Na/c1-2-3-14-27-16-10-8-15(9-11-16)22-21(28)23-19-12-13-20(29(24,25)26)18-7-5-4-6-17(18)19;/h4-13H,2-3,14H2,1H3,(H2,22,23,28)(H,24,25,26);/q;+1/p-1