5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one

C11H16N2OS — CID 58462477

IUPAC5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCCc1cn(C(C)C)c(=S)[nH]c1=O
InChIInChI=1S/C11H16N2OS/c1-4-5-6-9-7-13(8(2)3)11(15)12-10(9)14/h4,7-8H,1,5-6H2,2-3H3,(H,12,14,15)
InChIKeyYHAFPCBGLMHSKW-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.61
Rot. Bonds4

About 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one

5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 58462477) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID58462477
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCCc1cn(C(C)C)c(=S)[nH]c1=O
InChIInChI=1S/C11H16N2OS/c1-4-5-6-9-7-13(8(2)3)11(15)12-10(9)14/h4,7-8H,1,5-6H2,2-3H3,(H,12,14,15)
InChIKeyYHAFPCBGLMHSKW-UHFFFAOYSA-N
XLogP2.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 58462477) is 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one is C=CCCc1cn(C(C)C)c(=S)[nH]c1=O.
What is the InChIKey of 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YHAFPCBGLMHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-4-5-6-9-7-13(8(2)3)11(15)12-10(9)14/h4,7-8H,1,5-6H2,2-3H3,(H,12,14,15).
What are the key properties of 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 58462477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).