3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione

C6H9N3OS — CID 116808703

IUPAC3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(N2CCCC2)[nH]o1
InChIInChI=1S/C6H9N3OS/c11-6-7-5(8-10-6)9-3-1-2-4-9/h1-4H2,(H,7,8,11)
InChIKeyHGJCVVKIWPREBN-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.33
Rot. Bonds1

About 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione

3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione (PubChem CID 116808703) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione
PubChem CID116808703
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(N2CCCC2)[nH]o1
InChIInChI=1S/C6H9N3OS/c11-6-7-5(8-10-6)9-3-1-2-4-9/h1-4H2,(H,7,8,11)
InChIKeyHGJCVVKIWPREBN-UHFFFAOYSA-N
XLogP1.33
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-piperidin-1-yl-1H-1,3,5-triazine-4-thione
CID 14953276
6-ethyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106476056
2-pyrrolidin-1-yl-1H-furo[2,3-d]imidazol-5-amine
CID 69292274
2-pyrrolidin-1-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481534
2,6-dimorpholin-4-yl-1H-1,3,5-triazine-4-thione
CID 977254
2-piperidin-1-yl-1H-quinazoline-4-thione
CID 53364718
2-(azepan-1-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476080
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
6-(methoxymethyl)-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106477587
2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
5-piperidin-1-yl-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
CID 171118024
2-piperidin-1-yl-3H-pteridin-4-one
CID 137198974

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione (CID 116808703) is 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione is S=c1nc(N2CCCC2)[nH]o1.
What is the InChIKey of 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is HGJCVVKIWPREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c11-6-7-5(8-10-6)9-3-1-2-4-9/h1-4H2,(H,7,8,11).
What are the key properties of 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione?
3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 171.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 116808703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).