4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)carbamothioylamino]benzoic acid

Systemtic Name: 4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)carbamothioylamino]benzoic acid Openeye Name: 4-[(2,2,4,4,7-pentamethylthiochroman-6-yl)carbamothioylamino]benzoic acid CAS Name: 4-[[[(2,2,4,4,7-pentamethyl-3H-1-benzothiopyran-6-yl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)carbamothioylamino]benzoic acid Traditional Name: 4-[(2,2,4,4,7-pentamethylthiochroman-6-yl)thiocarbamoylamino]benzoic acid Formula: C22H26N2O2S2 MolecularWeight: 414.58404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)SC(CC2(C)C)(C)C)NC(=S)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)SC(CC2(C)C)(C)C)NC(=S)NC3=CC=C(C=C3)C(=O)O

InChI

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