1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid

C11H13N3O2S — CID 138109304

IUPAC1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=S)Nc1cccnc1
InChIInChI=1S/C11H13N3O2S/c15-10(16)9-4-2-6-14(9)11(17)13-8-3-1-5-12-7-8/h1,3,5,7,9H,2,4,6H2,(H,13,17)(H,15,16)
InChIKeyWDIJWXTYNMSAKY-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds2

About 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid

1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 138109304) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID138109304
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=S)Nc1cccnc1
InChIInChI=1S/C11H13N3O2S/c15-10(16)9-4-2-6-14(9)11(17)13-8-3-1-5-12-7-8/h1,3,5,7,9H,2,4,6H2,(H,13,17)(H,15,16)
InChIKeyWDIJWXTYNMSAKY-UHFFFAOYSA-N
XLogP1.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid 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 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 138109304) is 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=S)Nc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WDIJWXTYNMSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-10(16)9-4-2-6-14(9)11(17)13-8-3-1-5-12-7-8/h1,3,5,7,9H,2,4,6H2,(H,13,17)(H,15,16).
What are the key properties of 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).