1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

C11H9N3OS2 — CID 2727379

IUPAC1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccs2)c(C#N)c(=O)n1C
InChIInChI=1S/C11H9N3OS2/c1-14-10(15)7(6-12)9(13-11(14)16-2)8-4-3-5-17-8/h3-5H,1-2H3
InChIKeyUVBUNTGLVFTVEG-UHFFFAOYSA-N
MW263.35 g/mol
LogP2.10
Rot. Bonds2

About 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 2727379) has the molecular formula C11H9N3OS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID2727379
Molecular FormulaC11H9N3OS2
Molecular Weight263.35 g/mol
Exact Mass263.02
IUPAC Name1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccs2)c(C#N)c(=O)n1C
InChIInChI=1S/C11H9N3OS2/c1-14-10(15)7(6-12)9(13-11(14)16-2)8-4-3-5-17-8/h3-5H,1-2H3
InChIKeyUVBUNTGLVFTVEG-UHFFFAOYSA-N
XLogP2.10
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (CID 2727379) is 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is CSc1nc(-c2cccs2)c(C#N)c(=O)n1C.
What is the InChIKey of 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is UVBUNTGLVFTVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS2/c1-14-10(15)7(6-12)9(13-11(14)16-2)8-4-3-5-17-8/h3-5H,1-2H3.
What are the key properties of 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 263.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2727379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).