5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H10F3N3O2S — CID 892689

IUPAC5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C
InChIInChI=1S/C12H10F3N3O2S/c1-5-3-6(4-7(18(5)2)12(13,14)15)8-9(19)16-11(21)17-10(8)20/h3-4H,1-2H3,(H2,16,17,19,20,21)
InChIKeyXCMMTCYZFGSLPG-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.11
Rot. Bonds

About 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 892689) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID892689
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C
InChIInChI=1S/C12H10F3N3O2S/c1-5-3-6(4-7(18(5)2)12(13,14)15)8-9(19)16-11(21)17-10(8)20/h3-4H,1-2H3,(H2,16,17,19,20,21)
InChIKeyXCMMTCYZFGSLPG-UHFFFAOYSA-N
XLogP1.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 892689) is 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C.
What is the InChIKey of 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XCMMTCYZFGSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-5-3-6(4-7(18(5)2)12(13,14)15)8-9(19)16-11(21)17-10(8)20/h3-4H,1-2H3,(H2,16,17,19,20,21).
What are the key properties of 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 317.29 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dimethyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 892689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).