1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C10H13N3OS — CID 168671788

IUPAC1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ccncc1N1CC(CS)CC1=O
InChIInChI=1S/C10H13N3OS/c11-8-1-2-12-4-9(8)13-5-7(6-15)3-10(13)14/h1-2,4,7,15H,3,5-6H2,(H2,11,12)
InChIKeyPFKGSQALDFARJR-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.95
Rot. Bonds2

About 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671788) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671788
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ccncc1N1CC(CS)CC1=O
InChIInChI=1S/C10H13N3OS/c11-8-1-2-12-4-9(8)13-5-7(6-15)3-10(13)14/h1-2,4,7,15H,3,5-6H2,(H2,11,12)
InChIKeyPFKGSQALDFARJR-UHFFFAOYSA-N
XLogP0.95
TPSA59.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodo-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671787
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672242
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
4-(bromomethyl)-1-(4-iodo-3-pyridinyl)pyrrolidin-2-one
CID 168505801
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168663775
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671788) is 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1ccncc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is PFKGSQALDFARJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c11-8-1-2-12-4-9(8)13-5-7(6-15)3-10(13)14/h1-2,4,7,15H,3,5-6H2,(H2,11,12).
What are the key properties of 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 223.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).