4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile

C16H24N2OS — CID 116693472

IUPAC4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)(CCSC(C)CO)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-10-18-16(13-17,9-11-20-14(2)12-19)15-7-5-4-6-8-15/h4-8,14,18-19H,3,9-12H2,1-2H3
InChIKeyLTDFKTUTYWSTAM-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.91
Rot. Bonds9

About 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile

4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile (PubChem CID 116693472) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
PubChem CID116693472
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)(CCSC(C)CO)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-10-18-16(13-17,9-11-20-14(2)12-19)15-7-5-4-6-8-15/h4-8,14,18-19H,3,9-12H2,1-2H3
InChIKeyLTDFKTUTYWSTAM-UHFFFAOYSA-N
XLogP2.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
CID 116693102
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile (CID 116693472) is 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile is CCCNC(C#N)(CCSC(C)CO)c1ccccc1.
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile?
The InChIKey is LTDFKTUTYWSTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-10-18-16(13-17,9-11-20-14(2)12-19)15-7-5-4-6-8-15/h4-8,14,18-19H,3,9-12H2,1-2H3.
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile?
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile has a molecular weight of 292.45 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 116693472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).