1-pentyl-2-sulfanylidenepyrimidin-4-one

C9H14N2OS — CID 62403259

IUPAC1-pentyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-8(12)10-9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12,13)
InChIKeyQCECCJDDPJSUFB-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.10
Rot. Bonds4

About 1-pentyl-2-sulfanylidenepyrimidin-4-one

1-pentyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403259) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-pentyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-pentyl-2-sulfanylidenepyrimidin-4-one
PubChem CID62403259
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-pentyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-8(12)10-9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12,13)
InChIKeyQCECCJDDPJSUFB-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-pentyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-pentyl-2-sulfanylidenepyrimidin-4-one (CID 62403259) is 1-pentyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-pentyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-pentyl-2-sulfanylidenepyrimidin-4-one is CCCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-pentyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QCECCJDDPJSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-8(12)10-9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12,13).
What are the key properties of 1-pentyl-2-sulfanylidenepyrimidin-4-one?
1-pentyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).