3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide

C9H13N3O2S — CID 106347262

IUPAC3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide
SMILESCC(C)C(C(N)=O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H13N3O2S/c1-5(2)7(8(10)14)12-4-3-6(13)11-9(12)15/h3-5,7H,1-2H3,(H2,10,14)(H,11,13,15)
InChIKeyKZNIZNYPYKOMQZ-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.59
Rot. Bonds3

About 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide

3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide (PubChem CID 106347262) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide
PubChem CID106347262
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide
SMILESCC(C)C(C(N)=O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H13N3O2S/c1-5(2)7(8(10)14)12-4-3-6(13)11-9(12)15/h3-5,7H,1-2H3,(H2,10,14)(H,11,13,15)
InChIKeyKZNIZNYPYKOMQZ-UHFFFAOYSA-N
XLogP0.59
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide?
The IUPAC name of 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide (CID 106347262) is 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide.
What is the SMILES notation for 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide?
The canonical SMILES for 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide is CC(C)C(C(N)=O)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide?
The InChIKey is KZNIZNYPYKOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5(2)7(8(10)14)12-4-3-6(13)11-9(12)15/h3-5,7H,1-2H3,(H2,10,14)(H,11,13,15).
What are the key properties of 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide?
3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide has a molecular weight of 227.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide is sourced from PubChem (CID 106347262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).