2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide

C13H20N4S — CID 54235777

IUPAC2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide
SMILESCCC(C(=S)NCN1CCCC1)c1cnccn1
InChIInChI=1S/C13H20N4S/c1-2-11(12-9-14-5-6-15-12)13(18)16-10-17-7-3-4-8-17/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)
InChIKeyQMMAGNYNXHQSRX-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.94
Rot. Bonds5

About 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide

2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide (PubChem CID 54235777) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide.

Molecular Properties

Compound Name2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide
PubChem CID54235777
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide
SMILESCCC(C(=S)NCN1CCCC1)c1cnccn1
InChIInChI=1S/C13H20N4S/c1-2-11(12-9-14-5-6-15-12)13(18)16-10-17-7-3-4-8-17/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)
InChIKeyQMMAGNYNXHQSRX-UHFFFAOYSA-N
XLogP1.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide?
The IUPAC name of 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide (CID 54235777) is 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide.
What is the SMILES notation for 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide?
The canonical SMILES for 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide is CCC(C(=S)NCN1CCCC1)c1cnccn1.
What is the InChIKey of 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide?
The InChIKey is QMMAGNYNXHQSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-2-11(12-9-14-5-6-15-12)13(18)16-10-17-7-3-4-8-17/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18).
What are the key properties of 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide?
2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide has a molecular weight of 264.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazin-2-yl-N-(pyrrolidin-1-ylmethyl)butanethioamide is sourced from PubChem (CID 54235777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).