2-[4-[(4-butoxyphenyl)carbamothioylamino]-6-methyl-pyrimidin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[4-[(4-butoxyphenyl)carbamothioylamino]-6-methyl-pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-[(4-butoxyphenyl)carbamothioylamino]-6-methyl-pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-[[(4-butoxyanilino)-sulfanylidenemethyl]amino]-6-methyl-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-[(4-butoxyphenyl)carbamothioylamino]-6-methylpyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-[(4-butoxyphenyl)thiocarbamoylamino]-6-methyl-pyrimidin-2-yl]thio]acetic acid Formula: C18H22N4O3S2 MolecularWeight: 406.52228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC(=S)NC2=NC(=NC(=C2)C)SCC(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC(=S)NC2=NC(=NC(=C2)C)SCC(=O)O

InChI

InChI=1S/C18H22N4O3S2/c1-3-4-9-25-14-7-5-13(6-8-14)20-17(26)21-15-10-12(2)19-18(22-15)27-11-16(23)24/h5-8,10H,3-4,9,11H2,1-2H3,(H,23,24)(H2,19,20,21,22,26)