3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

C15H24N4O3S — CID 4978872

IUPAC3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCC(C)n1c([O-])c(/C=N/CC[NH+]2CCOCC2)c(=O)[nH]c1=S
InChIInChI=1S/C15H24N4O3S/c1-3-11(2)19-14(21)12(13(20)17-15(19)23)10-16-4-5-18-6-8-22-9-7-18/h10-11,21H,3-9H2,1-2H3,(H,17,20,23)/b16-10+
InChIKeyOPTYIAFJJVLXPF-MHWRWJLKSA-N
MW340.45 g/mol
LogP-0.72
Rot. Bonds6

About 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 4978872) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID4978872
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCC(C)n1c([O-])c(/C=N/CC[NH+]2CCOCC2)c(=O)[nH]c1=S
InChIInChI=1S/C15H24N4O3S/c1-3-11(2)19-14(21)12(13(20)17-15(19)23)10-16-4-5-18-6-8-22-9-7-18/h10-11,21H,3-9H2,1-2H3,(H,17,20,23)/b16-10+
InChIKeyOPTYIAFJJVLXPF-MHWRWJLKSA-N
XLogP-0.72
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 4978872) is 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate is CCC(C)n1c([O-])c(/C=N/CC[NH+]2CCOCC2)c(=O)[nH]c1=S.
What is the InChIKey of 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is OPTYIAFJJVLXPF-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-3-11(2)19-14(21)12(13(20)17-15(19)23)10-16-4-5-18-6-8-22-9-7-18/h10-11,21H,3-9H2,1-2H3,(H,17,20,23)/b16-10+.
What are the key properties of 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?
3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 340.45 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 4978872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).