4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile

C11H22N2S — CID 63053009

IUPAC4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSC(C)CC
InChIInChI=1S/C11H22N2S/c1-4-7-13-11(9-12)6-8-14-10(3)5-2/h10-11,13H,4-8H2,1-3H3
InChIKeyCUOWHGBFKZIJRM-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.80
Rot. Bonds8

About 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile

4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile (PubChem CID 63053009) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile
PubChem CID63053009
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSC(C)CC
InChIInChI=1S/C11H22N2S/c1-4-7-13-11(9-12)6-8-14-10(3)5-2/h10-11,13H,4-8H2,1-3H3
InChIKeyCUOWHGBFKZIJRM-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile (CID 63053009) is 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile is CCCNC(C#N)CCSC(C)CC.
What is the InChIKey of 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The InChIKey is CUOWHGBFKZIJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-4-7-13-11(9-12)6-8-14-10(3)5-2/h10-11,13H,4-8H2,1-3H3.
What are the key properties of 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile?
4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 63053009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).