Molecule ID: 3000715

IUPAC Name: 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

Description: The molecule is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).

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][=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)

Molecular Properties:
- Polar Surface Area: 90.3 Ų
- LogP: 2.9