3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate

C10H14N2O3S — CID 169034419

IUPAC3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate
SMILESCCC(=O)OCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C10H14N2O3S/c1-2-9(14)15-7-3-5-12-6-4-8(13)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,13,16)
InChIKeyTVTJZRFHQIHTQJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.25
Rot. Bonds5

About 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate

3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate (PubChem CID 169034419) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate
PubChem CID169034419
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate
SMILESCCC(=O)OCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C10H14N2O3S/c1-2-9(14)15-7-3-5-12-6-4-8(13)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,13,16)
InChIKeyTVTJZRFHQIHTQJ-UHFFFAOYSA-N
XLogP1.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate?
The IUPAC name of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate (CID 169034419) is 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate?
The canonical SMILES for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate is CCC(=O)OCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate?
The InChIKey is TVTJZRFHQIHTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-9(14)15-7-3-5-12-6-4-8(13)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,13,16).
What are the key properties of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate?
3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate has a molecular weight of 242.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate is sourced from PubChem (CID 169034419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).