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

C11H13N3O2S — CID 102443407

IUPAC(2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=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)/t9-/m0/s1
InChIKeyWDIJWXTYNMSAKY-VIFPVBQESA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds2

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

(2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 102443407) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID102443407
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=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)/t9-/m0/s1
InChIKeyWDIJWXTYNMSAKY-VIFPVBQESA-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'}

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Related Compounds

(R)-1-(3-Pyridylthiocarbamoyl)pyrrolidine-2-carboxylic Acid
CID 102343877
1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic Acid
CID 5140464
N-4-Pyridylproline
CID 12041786
(Pyridin-2-ylmethyl)-L-proline
CID 40787081
(3-Pyridyl)-alanylalanylproline
CID 129798546
1-[[6-(Trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 82793716
(2S)-1-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 82794554
(2R)-1-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 82794817
(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid
CID 114254210
1-[(5-Fluoro-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114254226
2-[(5-Fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid
CID 114254242
1-(5-Fluoro-2-methyl-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 157265000

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 102443407) is (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=S)Nc1cccnc1.
What is the InChIKey of (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WDIJWXTYNMSAKY-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
(2S)-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 (2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102443407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).