1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide

C11H13N3O2S — CID 81445580

IUPAC1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1ccncc1O
InChIInChI=1S/C11H13N3O2S/c12-10(17)8-2-1-5-14(8)11(16)7-3-4-13-6-9(7)15/h3-4,6,8,15H,1-2,5H2,(H2,12,17)
InChIKeyLEZJOKNOAUDOQR-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.68
Rot. Bonds2

About 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide

1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide (PubChem CID 81445580) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
PubChem CID81445580
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1ccncc1O
InChIInChI=1S/C11H13N3O2S/c12-10(17)8-2-1-5-14(8)11(16)7-3-4-13-6-9(7)15/h3-4,6,8,15H,1-2,5H2,(H2,12,17)
InChIKeyLEZJOKNOAUDOQR-UHFFFAOYSA-N
XLogP0.68
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81446552
(3-hydroxy-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 81443348
[2-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443421
1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
CID 107722124
[2-(bromomethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443224
[2-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443198
1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
CID 102921862
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443535
2-[1-(3-hydroxypyridine-4-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 81445915
1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
CID 107676100
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81445360

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide (CID 81445580) is 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1C(=O)c1ccncc1O.
What is the InChIKey of 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide?
The InChIKey is LEZJOKNOAUDOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-10(17)8-2-1-5-14(8)11(16)7-3-4-13-6-9(7)15/h3-4,6,8,15H,1-2,5H2,(H2,12,17).
What are the key properties of 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide?
1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide has a molecular weight of 251.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 81445580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).