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

C18H14F3N3O2S — CID 1322062

IUPAC5-[1-benzyl-2-methyl-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)N1Cc1ccccc1
InChIInChI=1S/C18H14F3N3O2S/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27)
InChIKeyMNGXUGSTRXRLNI-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.68
Rot. Bonds2

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

5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1322062) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1322062
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name5-[1-benzyl-2-methyl-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)N1Cc1ccccc1
InChIInChI=1S/C18H14F3N3O2S/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27)
InChIKeyMNGXUGSTRXRLNI-UHFFFAOYSA-N
XLogP2.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.68
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-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1322062) is 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1-benzyl-2-methyl-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)N1Cc1ccccc1.
What is the InChIKey of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MNGXUGSTRXRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27).
What are the key properties of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 393.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1322062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).