2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile

C10H9N5OS — CID 168672280

IUPAC2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(N2CC(CS)CC2=O)[nH]c1C#N
InChIInChI=1S/C10H9N5OS/c11-2-7-8(3-12)14-10(13-7)15-4-6(5-17)1-9(15)16/h6,17H,1,4-5H2,(H,13,14)
InChIKeyIDHKKUMASGFXQC-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.44
Rot. Bonds2

About 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile (PubChem CID 168672280) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile
PubChem CID168672280
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(N2CC(CS)CC2=O)[nH]c1C#N
InChIInChI=1S/C10H9N5OS/c11-2-7-8(3-12)14-10(13-7)15-4-6(5-17)1-9(15)16/h6,17H,1,4-5H2,(H,13,14)
InChIKeyIDHKKUMASGFXQC-UHFFFAOYSA-N
XLogP0.44
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670582
4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168671926
1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671942
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671847
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670786
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile (CID 168672280) is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile is N#Cc1nc(N2CC(CS)CC2=O)[nH]c1C#N.
What is the InChIKey of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is IDHKKUMASGFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c11-2-7-8(3-12)14-10(13-7)15-4-6(5-17)1-9(15)16/h6,17H,1,4-5H2,(H,13,14).
What are the key properties of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile?
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 247.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 168672280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).