1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone

C11H16N2OS2 — CID 891628

IUPAC1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCCSc1nc(=S)n(CC)c(C)c1C(C)=O
InChIInChI=1S/C11H16N2OS2/c1-5-13-7(3)9(8(4)14)10(16-6-2)12-11(13)15/h5-6H2,1-4H3
InChIKeyGVEKNZZPPIIJJO-UHFFFAOYSA-N
MW256.40 g/mol
LogP3.26
Rot. Bonds4

About 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 891628) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID891628
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCCSc1nc(=S)n(CC)c(C)c1C(C)=O
InChIInChI=1S/C11H16N2OS2/c1-5-13-7(3)9(8(4)14)10(16-6-2)12-11(13)15/h5-6H2,1-4H3
InChIKeyGVEKNZZPPIIJJO-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 891628) is 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone is CCSc1nc(=S)n(CC)c(C)c1C(C)=O.
What is the InChIKey of 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is GVEKNZZPPIIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-5-13-7(3)9(8(4)14)10(16-6-2)12-11(13)15/h5-6H2,1-4H3.
What are the key properties of 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 256.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-ethylsulfanyl-6-methyl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 891628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).