1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one

C6H7N3O2S — CID 45119596

IUPAC1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)n1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C6H7N3O2S/c1-3(10)9-4(7)2-5(11)8-6(9)12/h2H,7H2,1H3,(H,8,11,12)
InChIKeyWAOFCWMBCAQNOU-UHFFFAOYSA-N
MW185.21 g/mol
LogP0.15
Rot. Bonds

About 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one

1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one (PubChem CID 45119596) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one
PubChem CID45119596
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)n1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C6H7N3O2S/c1-3(10)9-4(7)2-5(11)8-6(9)12/h2H,7H2,1H3,(H,8,11,12)
InChIKeyWAOFCWMBCAQNOU-UHFFFAOYSA-N
XLogP0.15
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one (CID 45119596) is 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one is CC(=O)n1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WAOFCWMBCAQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c1-3(10)9-4(7)2-5(11)8-6(9)12/h2H,7H2,1H3,(H,8,11,12).
What are the key properties of 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one?
1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one has a molecular weight of 185.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-amino-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 45119596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).