2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile

C12H18N4S — CID 55249871

IUPAC2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-10(2)16-12(3,9-13)4-7-17-11-8-14-5-6-15-11/h5-6,8,10,16H,4,7H2,1-3H3
InChIKeyIHJPKVDZPKTBAB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.24
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile

2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile (PubChem CID 55249871) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile
PubChem CID55249871
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1cnccn1
InChIInChI=1S/C12H18N4S/c1-10(2)16-12(3,9-13)4-7-17-11-8-14-5-6-15-11/h5-6,8,10,16H,4,7H2,1-3H3
InChIKeyIHJPKVDZPKTBAB-UHFFFAOYSA-N
XLogP2.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile (CID 55249871) is 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile is CC(C)NC(C)(C#N)CCSc1cnccn1.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile?
The InChIKey is IHJPKVDZPKTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-10(2)16-12(3,9-13)4-7-17-11-8-14-5-6-15-11/h5-6,8,10,16H,4,7H2,1-3H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile?
2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile has a molecular weight of 250.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanenitrile is sourced from PubChem (CID 55249871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).