2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile

C11H20N2OS — CID 66137293

IUPAC2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(CCO)SCC(C)(C#N)NC1CC1
InChIInChI=1S/C11H20N2OS/c1-9(5-6-14)15-8-11(2,7-12)13-10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3
InChIKeyNLOXAIDKEXGZPX-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.52
Rot. Bonds7

About 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile

2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile (PubChem CID 66137293) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
PubChem CID66137293
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(CCO)SCC(C)(C#N)NC1CC1
InChIInChI=1S/C11H20N2OS/c1-9(5-6-14)15-8-11(2,7-12)13-10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3
InChIKeyNLOXAIDKEXGZPX-UHFFFAOYSA-N
XLogP1.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile (CID 66137293) is 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile is CC(CCO)SCC(C)(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile?
The InChIKey is NLOXAIDKEXGZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(5-6-14)15-8-11(2,7-12)13-10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile?
2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile has a molecular weight of 228.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 66137293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).