7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid

Systemtic Name: 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid Openeye Name: 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid CAS Name: 7-[[(4-butoxyanilino)-sulfanylidenemethyl]amino]naphthalene-1,3-disulfonic acid IUPAC Name: 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid Traditional Name: 7-[(4-butoxyphenyl)thiocarbamoylamino]naphthalene-1,3-disulfonic acid Formula: C21H22N2O7S3 MolecularWeight: 510.60358

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H22N2O7S3/c1-2-3-10-30-17-8-6-15(7-9-17)22-21(31)23-16-5-4-14-11-18(32(24,25)26)13-20(19(14)12-16)33(27,28)29/h4-9,11-13H,2-3,10H2,1H3,(H2,22,23,31)(H,24,25,26)(H,27,28,29)