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

C10H10N2O3S — CID 2526772

IUPAC5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2n[nH]c(=S)o2)c(OC)c1
InChIInChI=1S/C10H10N2O3S/c1-13-6-3-4-7(8(5-6)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
InChIKeyBUKUWWLSVVGEAD-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.42
Rot. Bonds3

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

5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2526772) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID2526772
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2n[nH]c(=S)o2)c(OC)c1
InChIInChI=1S/C10H10N2O3S/c1-13-6-3-4-7(8(5-6)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
InChIKeyBUKUWWLSVVGEAD-UHFFFAOYSA-N
XLogP2.42
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 2526772) is 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is COc1ccc(-c2n[nH]c(=S)o2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BUKUWWLSVVGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-13-6-3-4-7(8(5-6)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16).
What are the key properties of 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 238.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2526772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).