5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium

C24H30N5O4S2+ — CID 159211085

About 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium

5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium (PubChem CID 159211085) has the molecular formula C24H30N5O4S2+ and a molecular weight of 516.67 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
• PubChem CID: 159211085
• Molecular Formula: C24H30N5O4S2+
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.17
• IUPAC Name: 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
• SMILES: CCN1C(=O)C(=C/C=C/c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S.c1cc[nH+]cc1
• InChI: InChI=1S/C19H24N4O4S2.C5H5N/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27;1-2-4-6-5-3-1/h9-11,24H,5-8H2,1-4H3;1-5H/p+1/b10-9+
• InChIKey: FWRUIWCGYUWUHQ-RRABGKBLSA-O
• XLogP: 2.56
• TPSA: 101.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium?

The IUPAC name of 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium (CID 159211085) is 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium.

What is the SMILES notation for 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium?

The canonical SMILES for 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium is CCN1C(=O)C(=C/C=C/c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S.c1cc[nH+]cc1.

What is the InChIKey of 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium?

The InChIKey is FWRUIWCGYUWUHQ-RRABGKBLSA-O. The full InChI is InChI=1S/C19H24N4O4S2.C5H5N/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27;1-2-4-6-5-3-1/h9-11,24H,5-8H2,1-4H3;1-5H/p+1/b10-9+;.

What are the key properties of 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium?

5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium has a molecular weight of 516.67 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium is sourced from PubChem (CID 159211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).