3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile

C17H26N2S — CID 107754942

IUPAC3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSC(C)C(C)C)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-5-11-19-17(12-18,13-20-15(4)14(2)3)16-9-7-6-8-10-16/h6-10,14-15,19H,5,11,13H2,1-4H3
InChIKeyJDEFGAFEELSEMY-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.18
Rot. Bonds8

About 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile

3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile (PubChem CID 107754942) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
PubChem CID107754942
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSC(C)C(C)C)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-5-11-19-17(12-18,13-20-15(4)14(2)3)16-9-7-6-8-10-16/h6-10,14-15,19H,5,11,13H2,1-4H3
InChIKeyJDEFGAFEELSEMY-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 63120186
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
CID 107754803
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile
CID 107755086
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
3-[cyclopropylmethyl(ethyl)amino]-2-phenyl-2-(propylamino)propanenitrile
CID 63955665
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 106204090

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile (CID 107754942) is 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSC(C)C(C)C)c1ccccc1.
What is the InChIKey of 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The InChIKey is JDEFGAFEELSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-5-11-19-17(12-18,13-20-15(4)14(2)3)16-9-7-6-8-10-16/h6-10,14-15,19H,5,11,13H2,1-4H3.
What are the key properties of 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile has a molecular weight of 290.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 107754942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).