Molecule ID: 3867239

IUPAC Name: 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate

Description: The molecule is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.

SMILES: CCCC(C)C1(CC)C([O-])=NC(=S)N=C1O

SELFIES: [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=S][N][=C][Ring1][#Branch2][O]

InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1

Molecular Properties:
- Polar Surface Area: 59.5 Ų
- LogP: 2.8