2-[(5-butyl-4-oxidanylidene-6-phenyl-1,3-diazinan-2-yl)sulfanyl]ethanoic acid

Systemtic Name: 2-[(5-butyl-4-oxidanylidene-6-phenyl-1,3-diazinan-2-yl)sulfanyl]ethanoic acid Openeye Name: 2-(5-butyl-4-oxo-6-phenyl-hexahydropyrimidin-2-yl)sulfanylacetic acid CAS Name: 2-[(5-butyl-4-oxo-6-phenyl-1,3-diazinan-2-yl)thio]acetic acid IUPAC Name: 2-[(5-butyl-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetic acid Traditional Name: 2-[(5-butyl-4-keto-6-phenyl-hexahydropyrimidin-2-yl)thio]acetic acid Formula: C16H22N2O3S MolecularWeight: 322.42248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(NC(NC1=O)SCC(=O)O)C2=CC=CC=C2

Isomeric SMILES

CCCCC1C(NC(NC1=O)SCC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C16H22N2O3S/c1-2-3-9-12-14(11-7-5-4-6-8-11)17-16(18-15(12)21)22-10-13(19)20/h4-8,12,14,16-17H,2-3,9-10H2,1H3,(H,18,21)(H,19,20)