4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile

C17H26N2S — CID 116693027

IUPAC4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCCCCSCCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-4-5-12-20-13-11-17(14-18,19-15(2)3)16-9-7-6-8-10-16/h6-10,15,19H,4-5,11-13H2,1-3H3
InChIKeyXBQIZLNGGZUHGB-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.33
Rot. Bonds9

About 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile

4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 116693027) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
PubChem CID116693027
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCCCCSCCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-4-5-12-20-13-11-17(14-18,19-15(2)3)16-9-7-6-8-10-16/h6-10,15,19H,4-5,11-13H2,1-3H3
InChIKeyXBQIZLNGGZUHGB-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile
CID 107755086
3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 107781756
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile (CID 116693027) is 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile is CCCCSCCC(C#N)(NC(C)C)c1ccccc1.
What is the InChIKey of 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is XBQIZLNGGZUHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-4-5-12-20-13-11-17(14-18,19-15(2)3)16-9-7-6-8-10-16/h6-10,15,19H,4-5,11-13H2,1-3H3.
What are the key properties of 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile?
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 290.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 116693027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).