2-methyl-3-(2-oxoazocan-1-yl)propanethioamide

C11H20N2OS — CID 43175041

IUPAC2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
SMILESCC(CN1CCCCCCC1=O)C(N)=S
InChIInChI=1S/C11H20N2OS/c1-9(11(12)15)8-13-7-5-3-2-4-6-10(13)14/h9H,2-8H2,1H3,(H2,12,15)
InChIKeyWWWUOPRYPYNAIY-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.70
Rot. Bonds3

About 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide

2-methyl-3-(2-oxoazocan-1-yl)propanethioamide (PubChem CID 43175041) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
PubChem CID43175041
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
SMILESCC(CN1CCCCCCC1=O)C(N)=S
InChIInChI=1S/C11H20N2OS/c1-9(11(12)15)8-13-7-5-3-2-4-6-10(13)14/h9H,2-8H2,1H3,(H2,12,15)
InChIKeyWWWUOPRYPYNAIY-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
CID 64535933
1-(3-amino-2-methylpropyl)piperidin-2-one
CID 43367864
3-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 79006816
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
CID 165374398
2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
CID 79937126
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981
1-(chloromethyl)azonan-2-one
CID 23348579
1-[2-(bromomethyl)-3-methylbutyl]piperidin-2-one
CID 65012384
1-(3-ethyl-2-hydroxypentyl)piperidin-2-one
CID 106288701
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide (CID 43175041) is 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide is CC(CN1CCCCCCC1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide?
The InChIKey is WWWUOPRYPYNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(11(12)15)8-13-7-5-3-2-4-6-10(13)14/h9H,2-8H2,1H3,(H2,12,15).
What are the key properties of 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide?
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide has a molecular weight of 228.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxoazocan-1-yl)propanethioamide is sourced from PubChem (CID 43175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).