5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

C10H10N2O2S — CID 1133112

IUPAC5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKeyICAZBRUDKZCQHF-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.33
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 1133112) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID1133112
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKeyICAZBRUDKZCQHF-UHFFFAOYSA-N
XLogP2.33
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 1133112) is 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ICAZBRUDKZCQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 222.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1133112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).