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

C6H9N3OS — CID 3983561

IUPAC6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-2-9-4(7)3-5(10)8-6(9)11/h3H,2,7H2,1H3,(H,8,10,11)
InChIKeyRGNSLWRZHTXPAB-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.51
Rot. Bonds1

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

6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3983561) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3983561
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-2-9-4(7)3-5(10)8-6(9)11/h3H,2,7H2,1H3,(H,8,10,11)
InChIKeyRGNSLWRZHTXPAB-UHFFFAOYSA-N
XLogP0.51
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.51
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 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one (CID 3983561) is 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one is CCn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RGNSLWRZHTXPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-9-4(7)3-5(10)8-6(9)11/h3H,2,7H2,1H3,(H,8,10,11).
What are the key properties of 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one?
6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 171.22 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-ethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3983561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).