2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile

C12H18N4S — CID 55249678

IUPAC2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile
SMILESCCNC(C)(C#N)CCCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-3-16-12(2,10-13)5-4-8-17-11-9-14-6-7-15-11/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyBTOFLNOJJRJVGG-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.24
Rot. Bonds7

About 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile

2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile (PubChem CID 55249678) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile
PubChem CID55249678
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile
SMILESCCNC(C)(C#N)CCCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-3-16-12(2,10-13)5-4-8-17-11-9-14-6-7-15-11/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyBTOFLNOJJRJVGG-UHFFFAOYSA-N
XLogP2.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile (CID 55249678) is 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile is CCNC(C)(C#N)CCCSc1cnccn1.
What is the InChIKey of 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile?
The InChIKey is BTOFLNOJJRJVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-16-12(2,10-13)5-4-8-17-11-9-14-6-7-15-11/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile?
2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile has a molecular weight of 250.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile is sourced from PubChem (CID 55249678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).