1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one

C9H14N2OS — CID 62404494

IUPAC1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyYRVINSDKHZHCSG-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.27
Rot. Bonds3

About 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one

1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62404494) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID62404494
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyYRVINSDKHZHCSG-UHFFFAOYSA-N
XLogP2.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 62404494) is 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one is CCCC(C)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YRVINSDKHZHCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13).
What are the key properties of 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62404494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).