1,3-diethyl-2-sulfanylidenepyrimidin-4-one

C8H12N2OS — CID 12808414

IUPAC1,3-diethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1ccc(=O)n(CC)c1=S
InChIInChI=1S/C8H12N2OS/c1-3-9-6-5-7(11)10(4-2)8(9)12/h5-6H,3-4H2,1-2H3
InChIKeyOKACXHVYPSWKNK-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.42
Rot. Bonds2

About 1,3-diethyl-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 12808414) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1,3-diethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID12808414
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1,3-diethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1ccc(=O)n(CC)c1=S
InChIInChI=1S/C8H12N2OS/c1-3-9-6-5-7(11)10(4-2)8(9)12/h5-6H,3-4H2,1-2H3
InChIKeyOKACXHVYPSWKNK-UHFFFAOYSA-N
XLogP1.42
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
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 1,3-diethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-2-sulfanylidenepyrimidin-4-one (CID 12808414) is 1,3-diethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-2-sulfanylidenepyrimidin-4-one is CCn1ccc(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OKACXHVYPSWKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-9-6-5-7(11)10(4-2)8(9)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 12808414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).