1-[3-(carbamothioylamino)-4-oxidanylidene-quinazolin-2-yl]heptadecane-1-sulfonic acid

Systemtic Name: 1-[3-(carbamothioylamino)-4-oxidanylidene-quinazolin-2-yl]heptadecane-1-sulfonic acid Openeye Name: 1-[3-(carbamothioylamino)-4-oxo-quinazolin-2-yl]heptadecane-1-sulfonic acid CAS Name: 1-[3-(carbamothioylamino)-4-oxo-2-quinazolinyl]-1-heptadecanesulfonic acid IUPAC Name: 1-[3-(carbamothioylamino)-4-oxoquinazolin-2-yl]heptadecane-1-sulfonic acid Traditional Name: 1-(4-keto-3-thioureido-quinazolin-2-yl)heptadecane-1-sulfonic acid Formula: C26H42N4O4S2 MolecularWeight: 538.76608

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(C1=NC2=CC=CC=C2C(=O)N1NC(=S)N)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCC(C1=NC2=CC=CC=C2C(=O)N1NC(=S)N)S(=O)(=O)O

InChI

InChI=1S/C26H42N4O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(36(32,33)34)24-28-22-19-17-16-18-21(22)25(31)30(24)29-26(27)35/h16-19,23H,2-15,20H2,1H3,(H3,27,29,35)(H,32,33,34)