2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile

C12H18N4S — CID 55249679

IUPAC2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile
SMILESCNC(C)(C#N)CCCCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-12(10-13,14-2)5-3-4-8-17-11-9-15-6-7-16-11/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyCJIOEYOLOFGVRB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.24
Rot. Bonds7

About 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile

2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile (PubChem CID 55249679) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile
PubChem CID55249679
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile
SMILESCNC(C)(C#N)CCCCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-12(10-13,14-2)5-3-4-8-17-11-9-15-6-7-16-11/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyCJIOEYOLOFGVRB-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-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile (CID 55249679) is 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile is CNC(C)(C#N)CCCCSc1cnccn1.
What is the InChIKey of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile?
The InChIKey is CJIOEYOLOFGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-12(10-13,14-2)5-3-4-8-17-11-9-15-6-7-16-11/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile?
2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile 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-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanenitrile is sourced from PubChem (CID 55249679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).