Molecule ID: 49831143

IUPAC Name: 1,5-dimethyl-6-sulfanylidene-3-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,3,5-triazinane-2,4-dione

Description: The molecule is a member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a benzoxazine, a member of 1,3,5-triazinanes and an organofluorine compound.

SMILES: C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3c(=O)n(C)c(=S)n(C)c3=O)cc21

SELFIES: [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C16H11F3N4O4S/c1-4-5-22-10-7-9(8(17)6-11(10)27-16(18,19)12(22)24)23-13(25)20(2)15(28)21(3)14(23)26/h1,6-7H,5H2,2-3H3

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 1.6