4-[[[6-[(4-fluoranyl-3-methyl-phenyl)methylcarbamoyl]pyrimidin-4-yl]carbothioylamino]methyl]-2-methyl-benzoic acid

Systemtic Name: 4-[[[6-[(4-fluoranyl-3-methyl-phenyl)methylcarbamoyl]pyrimidin-4-yl]carbothioylamino]methyl]-2-methyl-benzoic acid Openeye Name: 4-[[[6-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]pyrimidine-4-carbothioyl]amino]methyl]-2-methyl-benzoic acid CAS Name: 4-[[[[6-[[(4-fluoro-3-methylphenyl)methylamino]-oxomethyl]-4-pyrimidinyl]-sulfanylidenemethyl]amino]methyl]-2-methylbenzoic acid IUPAC Name: 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbothioyl]amino]methyl]-2-methylbenzoic acid Traditional Name: 4-[[[6-[(4-fluoro-3-methyl-benzyl)carbamoyl]pyrimidine-4-carbothioyl]amino]methyl]-2-methyl-benzoic acid Formula: C23H21FN4O3S MolecularWeight: 452.501243

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CNC(=S)C2=NC=NC(=C2)C(=O)NCC3=CC(=C(C=C3)F)C)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)CNC(=S)C2=NC=NC(=C2)C(=O)NCC3=CC(=C(C=C3)F)C)C(=O)O

InChI

InChI=1S/C23H21FN4O3S/c1-13-7-15(3-5-17(13)23(30)31)11-26-22(32)20-9-19(27-12-28-20)21(29)25-10-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)