1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one

C11H18N2OS — CID 62402566

IUPAC1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-9(2)13-8-7-10(14)12-11(13)15/h7-9H,3-6H2,1-2H3,(H,12,14,15)
InChIKeyDOVMOUVMRHFBEB-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.05
Rot. Bonds5

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

1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402566) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID62402566
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-9(2)13-8-7-10(14)12-11(13)15/h7-9H,3-6H2,1-2H3,(H,12,14,15)
InChIKeyDOVMOUVMRHFBEB-UHFFFAOYSA-N
XLogP3.05
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.05
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-heptan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 62402566) is 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one is CCCCCC(C)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DOVMOUVMRHFBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-5-6-9(2)13-8-7-10(14)12-11(13)15/h7-9H,3-6H2,1-2H3,(H,12,14,15).
What are the key properties of 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one?
1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 226.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).