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

C8H6ClN3OS — CID 11138881

IUPAC5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C8H6ClN3OS/c9-5-1-3-6(4-2-5)10-7-11-12-8(14)13-7/h1-4H,(H,10,11)(H,12,14)
InChIKeyGGPBSSPHJMQZDV-UHFFFAOYSA-N
MW227.68 g/mol
LogP3.13
Rot. Bonds2

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

5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 11138881) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione
PubChem CID11138881
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C8H6ClN3OS/c9-5-1-3-6(4-2-5)10-7-11-12-8(14)13-7/h1-4H,(H,10,11)(H,12,14)
InChIKeyGGPBSSPHJMQZDV-UHFFFAOYSA-N
XLogP3.13
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione (CID 11138881) is 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(Nc2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GGPBSSPHJMQZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c9-5-1-3-6(4-2-5)10-7-11-12-8(14)13-7/h1-4H,(H,10,11)(H,12,14).
What are the key properties of 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione?
5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 227.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 11138881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).