4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

C17H26N2OS — CID 116693417

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)(CCSC(C)CCO)c1ccccc1
InChIInChI=1S/C17H26N2OS/c1-14(2)19-17(13-18,16-7-5-4-6-8-16)10-12-21-15(3)9-11-20/h4-8,14-15,19-20H,9-12H2,1-3H3
InChIKeyXTKVPDYRWHQZAS-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.30
Rot. Bonds9

About 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 116693417) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
PubChem CID116693417
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)(CCSC(C)CCO)c1ccccc1
InChIInChI=1S/C17H26N2OS/c1-14(2)19-17(13-18,16-7-5-4-6-8-16)10-12-21-15(3)9-11-20/h4-8,14-15,19-20H,9-12H2,1-3H3
InChIKeyXTKVPDYRWHQZAS-UHFFFAOYSA-N
XLogP3.30
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 66136634
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 107781756
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (CID 116693417) is 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)(CCSC(C)CCO)c1ccccc1.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is XTKVPDYRWHQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14(2)19-17(13-18,16-7-5-4-6-8-16)10-12-21-15(3)9-11-20/h4-8,14-15,19-20H,9-12H2,1-3H3.
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 306.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 116693417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).