4-methylsulfanyl-N-pyrazin-2-ylbutanamide

C9H13N3OS — CID 75508773

IUPAC4-methylsulfanyl-N-pyrazin-2-ylbutanamide
SMILESCSCCCC(=O)Nc1cnccn1
InChIInChI=1S/C9H13N3OS/c1-14-6-2-3-9(13)12-8-7-10-4-5-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,12,13)
InChIKeyHTUWCYXRHRVTBF-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.56
Rot. Bonds5

About 4-methylsulfanyl-N-pyrazin-2-ylbutanamide

4-methylsulfanyl-N-pyrazin-2-ylbutanamide (PubChem CID 75508773) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-methylsulfanyl-N-pyrazin-2-ylbutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-pyrazin-2-ylbutanamide
PubChem CID75508773
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-methylsulfanyl-N-pyrazin-2-ylbutanamide
SMILESCSCCCC(=O)Nc1cnccn1
InChIInChI=1S/C9H13N3OS/c1-14-6-2-3-9(13)12-8-7-10-4-5-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,12,13)
InChIKeyHTUWCYXRHRVTBF-UHFFFAOYSA-N
XLogP1.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The IUPAC name of 4-methylsulfanyl-N-pyrazin-2-ylbutanamide (CID 75508773) is 4-methylsulfanyl-N-pyrazin-2-ylbutanamide.
What is the SMILES notation for 4-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The canonical SMILES for 4-methylsulfanyl-N-pyrazin-2-ylbutanamide is CSCCCC(=O)Nc1cnccn1.
What is the InChIKey of 4-methylsulfanyl-N-pyrazin-2-ylbutanamide?
The InChIKey is HTUWCYXRHRVTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-14-6-2-3-9(13)12-8-7-10-4-5-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,12,13).
What are the key properties of 4-methylsulfanyl-N-pyrazin-2-ylbutanamide?
4-methylsulfanyl-N-pyrazin-2-ylbutanamide has a molecular weight of 211.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-pyrazin-2-ylbutanamide is sourced from PubChem (CID 75508773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).