4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-8-yl)carbamothioylamino]benzoic acid

Systemtic Name: 4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-8-yl)carbamothioylamino]benzoic acid Openeye Name: 4-[(2,2,4,4,7-pentamethylthiochroman-8-yl)carbamothioylamino]benzoic acid CAS Name: 4-[[[(2,2,4,4,7-pentamethyl-3H-1-benzothiopyran-8-yl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-8-yl)carbamothioylamino]benzoic acid Traditional Name: 4-[(2,2,4,4,7-pentamethylthiochroman-8-yl)thiocarbamoylamino]benzoic acid Formula: C22H26N2O2S2 MolecularWeight: 414.58404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(CC(S2)(C)C)(C)C)NC(=S)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=C(C2=C(C=C1)C(CC(S2)(C)C)(C)C)NC(=S)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H26N2O2S2/c1-13-6-11-16-18(28-22(4,5)12-21(16,2)3)17(13)24-20(27)23-15-9-7-14(8-10-15)19(25)26/h6-11H,12H2,1-5H3,(H,25,26)(H2,23,24,27)