2-pyrrolidin-1-ylpropanethioamide

C7H14N2S — CID 20508430

IUPAC2-pyrrolidin-1-ylpropanethioamide
SMILESCC(C(N)=S)N1CCCC1
InChIInChI=1S/C7H14N2S/c1-6(7(8)10)9-4-2-3-5-9/h6H,2-5H2,1H3,(H2,8,10)
InChIKeyIRWJXUKBNOMZBQ-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.76
Rot. Bonds2

About 2-pyrrolidin-1-ylpropanethioamide

2-pyrrolidin-1-ylpropanethioamide (PubChem CID 20508430) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylpropanethioamide.

Molecular Properties

Compound Name2-pyrrolidin-1-ylpropanethioamide
PubChem CID20508430
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name2-pyrrolidin-1-ylpropanethioamide
SMILESCC(C(N)=S)N1CCCC1
InChIInChI=1S/C7H14N2S/c1-6(7(8)10)9-4-2-3-5-9/h6H,2-5H2,1H3,(H2,8,10)
InChIKeyIRWJXUKBNOMZBQ-UHFFFAOYSA-N
XLogP0.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pyrrolidin-1-ylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylpropanethioamide?
The IUPAC name of 2-pyrrolidin-1-ylpropanethioamide (CID 20508430) is 2-pyrrolidin-1-ylpropanethioamide.
What is the SMILES notation for 2-pyrrolidin-1-ylpropanethioamide?
The canonical SMILES for 2-pyrrolidin-1-ylpropanethioamide is CC(C(N)=S)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylpropanethioamide?
The InChIKey is IRWJXUKBNOMZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-6(7(8)10)9-4-2-3-5-9/h6H,2-5H2,1H3,(H2,8,10).
What are the key properties of 2-pyrrolidin-1-ylpropanethioamide?
2-pyrrolidin-1-ylpropanethioamide has a molecular weight of 158.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylpropanethioamide is sourced from PubChem (CID 20508430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).