5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one

C7H10N2OS — CID 145025667

IUPAC5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1cn(C)c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2OS/c1-3-5-4-9(2)7(11)8-6(5)10/h4H,3H2,1-2H3,(H,8,10,11)
InChIKeyNPVFHPOVJPIHHI-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.01
Rot. Bonds1

About 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one

5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 145025667) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID145025667
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1cn(C)c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2OS/c1-3-5-4-9(2)7(11)8-6(5)10/h4H,3H2,1-2H3,(H,8,10,11)
InChIKeyNPVFHPOVJPIHHI-UHFFFAOYSA-N
XLogP1.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.01
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 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 145025667) is 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one is CCc1cn(C)c(=S)[nH]c1=O.
What is the InChIKey of 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NPVFHPOVJPIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-3-5-4-9(2)7(11)8-6(5)10/h4H,3H2,1-2H3,(H,8,10,11).
What are the key properties of 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 170.24 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 145025667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).