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

C11H13N3O2S — CID 102343877

IUPAC(2R)-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-/m1/s1
InChIKeyWDIJWXTYNMSAKY-SECBINFHSA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds2

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

(2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 102343877) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID102343877
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(2R)-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-/m1/s1
InChIKeyWDIJWXTYNMSAKY-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 102343877) is (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=S)Nc1cccnc1.
What is the InChIKey of (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WDIJWXTYNMSAKY-SECBINFHSA-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-/m1/s1.
What are the key properties of (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid?
(2R)-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 (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102343877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).