5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione

C6H5N3OS — CID 135453285

IUPAC5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc[nH]2)o1
InChIInChI=1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11)
InChIKeyLPUDVYUQYFEDPY-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.73
Rot. Bonds1

About 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 135453285) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID135453285
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc[nH]2)o1
InChIInChI=1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11)
InChIKeyLPUDVYUQYFEDPY-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.73
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 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 135453285) is 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc[nH]2)o1.
What is the InChIKey of 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LPUDVYUQYFEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11).
What are the key properties of 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 167.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135453285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).