6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one

C13H15N3OS — CID 3771604

IUPAC6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccc(Nc2cc(=O)[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H15N3OS/c1-3-9-4-6-10(7-5-9)14-11-8-12(17)15-13(18)16(11)2/h4-8,14H,3H2,1-2H3,(H,15,17,18)
InChIKeyLUOOKDJUIMWHCK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.75
Rot. Bonds3

About 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one

6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3771604) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3771604
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccc(Nc2cc(=O)[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H15N3OS/c1-3-9-4-6-10(7-5-9)14-11-8-12(17)15-13(18)16(11)2/h4-8,14H,3H2,1-2H3,(H,15,17,18)
InChIKeyLUOOKDJUIMWHCK-UHFFFAOYSA-N
XLogP2.75
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.75
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-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 3771604) is 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one is CCc1ccc(Nc2cc(=O)[nH]c(=S)n2C)cc1.
What is the InChIKey of 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LUOOKDJUIMWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-9-4-6-10(7-5-9)14-11-8-12(17)15-13(18)16(11)2/h4-8,14H,3H2,1-2H3,(H,15,17,18).
What are the key properties of 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one?
6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylanilino)-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3771604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).