3-methylsulfanyl-N-pyrazin-2-ylbutanamide

C9H13N3OS — CID 86794707

IUPAC3-methylsulfanyl-N-pyrazin-2-ylbutanamide
SMILESCSC(C)CC(=O)Nc1cnccn1
InChIInChI=1S/C9H13N3OS/c1-7(14-2)5-9(13)12-8-6-10-3-4-11-8/h3-4,6-7H,5H2,1-2H3,(H,11,12,13)
InChIKeyIVCGMMWWYIYDBB-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.56
Rot. Bonds4

About 3-methylsulfanyl-N-pyrazin-2-ylbutanamide

3-methylsulfanyl-N-pyrazin-2-ylbutanamide (PubChem CID 86794707) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-methylsulfanyl-N-pyrazin-2-ylbutanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-pyrazin-2-ylbutanamide
PubChem CID86794707
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-methylsulfanyl-N-pyrazin-2-ylbutanamide
SMILESCSC(C)CC(=O)Nc1cnccn1
InChIInChI=1S/C9H13N3OS/c1-7(14-2)5-9(13)12-8-6-10-3-4-11-8/h3-4,6-7H,5H2,1-2H3,(H,11,12,13)
InChIKeyIVCGMMWWYIYDBB-UHFFFAOYSA-N
XLogP1.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The IUPAC name of 3-methylsulfanyl-N-pyrazin-2-ylbutanamide (CID 86794707) is 3-methylsulfanyl-N-pyrazin-2-ylbutanamide.
What is the SMILES notation for 3-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The canonical SMILES for 3-methylsulfanyl-N-pyrazin-2-ylbutanamide is CSC(C)CC(=O)Nc1cnccn1.
What is the InChIKey of 3-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The InChIKey is IVCGMMWWYIYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-7(14-2)5-9(13)12-8-6-10-3-4-11-8/h3-4,6-7H,5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-methylsulfanyl-N-pyrazin-2-ylbutanamide?
3-methylsulfanyl-N-pyrazin-2-ylbutanamide has a molecular weight of 211.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-pyrazin-2-ylbutanamide is sourced from PubChem (CID 86794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).