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

C12H14N2O2S — CID 834866

IUPAC5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H14N2O2S/c1-15-10-7-5-9(6-8-10)3-2-4-11-13-14-12(17)16-11/h5-8H,2-4H2,1H3,(H,14,17)
InChIKeyJDQLGVUTWWFGPG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.92
Rot. Bonds5

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

5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 834866) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID834866
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H14N2O2S/c1-15-10-7-5-9(6-8-10)3-2-4-11-13-14-12(17)16-11/h5-8H,2-4H2,1H3,(H,14,17)
InChIKeyJDQLGVUTWWFGPG-UHFFFAOYSA-N
XLogP2.92
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione (CID 834866) is 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(CCCc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is JDQLGVUTWWFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-15-10-7-5-9(6-8-10)3-2-4-11-13-14-12(17)16-11/h5-8H,2-4H2,1H3,(H,14,17).
What are the key properties of 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 250.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 834866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).