[3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate

Systemtic Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Openeye Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [3-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C16H21N3O3S2 MolecularWeight: 367.48624

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)OC1=CC=CC(=C1)NC2=NC(=NC(=C2)C)SC

Isomeric SMILES

CCCCS(=O)(=O)OC1=CC=CC(=C1)NC2=NC(=NC(=C2)C)SC

InChI

InChI=1S/C16H21N3O3S2/c1-4-5-9-24(20,21)22-14-8-6-7-13(11-14)18-15-10-12(2)17-16(19-15)23-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18,19)