N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide

C11H20N2O2S — CID 130295721

IUPACN-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide
SMILESCC(=S)NCCCCN1C(=O)C(C)CC1O
InChIInChI=1S/C11H20N2O2S/c1-8-7-10(14)13(11(8)15)6-4-3-5-12-9(2)16/h8,10,14H,3-7H2,1-2H3,(H,12,16)
InChIKeyNBPLZQFDPGLFGE-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.89
Rot. Bonds5

About N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide

N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide (PubChem CID 130295721) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide.

Molecular Properties

Compound NameN-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide
PubChem CID130295721
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide
SMILESCC(=S)NCCCCN1C(=O)C(C)CC1O
InChIInChI=1S/C11H20N2O2S/c1-8-7-10(14)13(11(8)15)6-4-3-5-12-9(2)16/h8,10,14H,3-7H2,1-2H3,(H,12,16)
InChIKeyNBPLZQFDPGLFGE-UHFFFAOYSA-N
XLogP0.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-hydroxy-3-methylpyrrolidin-2-one
CID 146385200
5-hydroxy-3-methyl-1-(4-methyl-3-oxopentyl)pyrrolidin-2-one
CID 134419125
N-[3-(ethanethioylamino)propyl]ethanethioamide
CID 86234724
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
6-(ethanethioylamino)-N-methylhexanamide
CID 143768441
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
CID 157463961
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559
N-[2-(3-bromo-2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 63789994
3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide
CID 88701738
N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
CID 155383633
4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate
CID 22947561

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide?
The IUPAC name of N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide (CID 130295721) is N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide.
What is the SMILES notation for N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide?
The canonical SMILES for N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide is CC(=S)NCCCCN1C(=O)C(C)CC1O.
What is the InChIKey of N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide?
The InChIKey is NBPLZQFDPGLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-8-7-10(14)13(11(8)15)6-4-3-5-12-9(2)16/h8,10,14H,3-7H2,1-2H3,(H,12,16).
What are the key properties of N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide?
N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide has a molecular weight of 244.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide is sourced from PubChem (CID 130295721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).