1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one

C12H20N2OS — CID 62402565

IUPAC1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-9(2)5-4-6-10(3)14-8-7-11(15)13-12(14)16/h7-10H,4-6H2,1-3H3,(H,13,15,16)
InChIKeyLUKAGDCBMRERHS-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.29
Rot. Bonds5

About 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one

1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402565) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62402565
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-9(2)5-4-6-10(3)14-8-7-11(15)13-12(14)16/h7-10H,4-6H2,1-3H3,(H,13,15,16)
InChIKeyLUKAGDCBMRERHS-UHFFFAOYSA-N
XLogP3.29
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.29
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-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one (CID 62402565) is 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one is CC(C)CCCC(C)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LUKAGDCBMRERHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(2)5-4-6-10(3)14-8-7-11(15)13-12(14)16/h7-10H,4-6H2,1-3H3,(H,13,15,16).
What are the key properties of 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one?
1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 240.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).