3-oxo-3-pyrrolidin-1-ylpropanethioamide

C7H12N2OS — CID 2771373

IUPAC3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESNC(=S)CC(=O)N1CCCC1
InChIInChI=1S/C7H12N2OS/c8-6(11)5-7(10)9-3-1-2-4-9/h1-5H2,(H2,8,11)
InChIKeyWSFHWBLFQVMCIK-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.28
Rot. Bonds2

About 3-oxo-3-pyrrolidin-1-ylpropanethioamide

3-oxo-3-pyrrolidin-1-ylpropanethioamide (PubChem CID 2771373) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-oxo-3-pyrrolidin-1-ylpropanethioamide.

Molecular Properties

Compound Name3-oxo-3-pyrrolidin-1-ylpropanethioamide
PubChem CID2771373
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESNC(=S)CC(=O)N1CCCC1
InChIInChI=1S/C7H12N2OS/c8-6(11)5-7(10)9-3-1-2-4-9/h1-5H2,(H2,8,11)
InChIKeyWSFHWBLFQVMCIK-UHFFFAOYSA-N
XLogP0.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.28
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

1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
CID 81115930
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
CID 5138290
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethanethioamide
CID 60730410
3-(4-ethoxypiperidin-1-yl)-3-oxopropanethioamide
CID 61215632
3-(2-ethylpiperidin-1-yl)-3-oxopropanethioamide
CID 43266603
2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
2-[[2-(azepan-1-yl)-2-oxoethyl]amino]oxyacetamide
CID 112673980
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The IUPAC name of 3-oxo-3-pyrrolidin-1-ylpropanethioamide (CID 2771373) is 3-oxo-3-pyrrolidin-1-ylpropanethioamide.
What is the SMILES notation for 3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The canonical SMILES for 3-oxo-3-pyrrolidin-1-ylpropanethioamide is NC(=S)CC(=O)N1CCCC1.
What is the InChIKey of 3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The InChIKey is WSFHWBLFQVMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c8-6(11)5-7(10)9-3-1-2-4-9/h1-5H2,(H2,8,11).
What are the key properties of 3-oxo-3-pyrrolidin-1-ylpropanethioamide?
3-oxo-3-pyrrolidin-1-ylpropanethioamide has a molecular weight of 172.25 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-pyrrolidin-1-ylpropanethioamide is sourced from PubChem (CID 2771373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).