sodium 1-[4-(phenylcarbamothioylamino)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]heptadecane-1-sulfonate

Systemtic Name: sodium 1-[4-(phenylcarbamothioylamino)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]heptadecane-1-sulfonate Openeye Name: sodium 1-[4-(phenylcarbamothioylamino)-5-thioxo-1H-1,2,4-triazol-3-yl]heptadecane-1-sulfonate CAS Name: sodium 1-[4-[[anilino(sulfanylidene)methyl]amino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-heptadecanesulfonate IUPAC Name: sodium 1-[4-(phenylcarbamothioylamino)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]heptadecane-1-sulfonate Traditional Name: sodium 1-[4-(phenylthiocarbamoylamino)-5-thioxo-1H-1,2,4-triazol-3-yl]heptadecane-1-sulfonate Formula: C26H42N5NaO3S3 MolecularWeight: 591.82815

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(C1=NNC(=S)N1NC(=S)NC2=CC=CC=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(C1=NNC(=S)N1NC(=S)NC2=CC=CC=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C26H43N5O3S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(37(32,33)34)24-28-29-26(36)31(24)30-25(35)27-22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,29,36)(H2,27,30,35)(H,32,33,34);/q;+1/p-1