ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate

C12H19N3O2S — CID 55247357

IUPACethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate
SMILESCCCNC(CSc1cnccn1)C(=O)OCC
InChIInChI=1S/C12H19N3O2S/c1-3-5-14-10(12(16)17-4-2)9-18-11-8-13-6-7-15-11/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeyKWHMXVWCDGHNKN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.50
Rot. Bonds8

About ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate

ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate (PubChem CID 55247357) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate
PubChem CID55247357
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate
SMILESCCCNC(CSc1cnccn1)C(=O)OCC
InChIInChI=1S/C12H19N3O2S/c1-3-5-14-10(12(16)17-4-2)9-18-11-8-13-6-7-15-11/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeyKWHMXVWCDGHNKN-UHFFFAOYSA-N
XLogP1.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate (CID 55247357) is ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate is CCCNC(CSc1cnccn1)C(=O)OCC.
What is the InChIKey of ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate?
The InChIKey is KWHMXVWCDGHNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-5-14-10(12(16)17-4-2)9-18-11-8-13-6-7-15-11/h6-8,10,14H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate?
ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate is sourced from PubChem (CID 55247357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).