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

C16H12F3N3O3S — CID 71671143

IUPAC5-[1-(furan-2-ylmethyl)-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)N1Cc1ccco1
InChIInChI=1S/C16H12F3N3O3S/c1-8-5-9(12-13(23)20-15(26)21-14(12)24)6-11(16(17,18)19)22(8)7-10-3-2-4-25-10/h2-6H,7H2,1H3,(H2,20,21,23,24,26)
InChIKeyUMJWRKAELIDMNX-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.27
Rot. Bonds2

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

5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71671143) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71671143
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name5-[1-(furan-2-ylmethyl)-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)N1Cc1ccco1
InChIInChI=1S/C16H12F3N3O3S/c1-8-5-9(12-13(23)20-15(26)21-14(12)24)6-11(16(17,18)19)22(8)7-10-3-2-4-25-10/h2-6H,7H2,1H3,(H2,20,21,23,24,26)
InChIKeyUMJWRKAELIDMNX-UHFFFAOYSA-N
XLogP2.27
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71671143) is 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1-(furan-2-ylmethyl)-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)N1Cc1ccco1.
What is the InChIKey of 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UMJWRKAELIDMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-8-5-9(12-13(23)20-15(26)21-14(12)24)6-11(16(17,18)19)22(8)7-10-3-2-4-25-10/h2-6H,7H2,1H3,(H2,20,21,23,24,26).
What are the key properties of 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 383.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(furan-2-ylmethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71671143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).