3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione

C20H22N2O2S — CID 46225898

IUPAC3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C20H22N2O2S/c1-2-3-7-14-22-20(25)24-19(21-22)17-10-12-18(13-11-17)23-15-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3
InChIKeyZCSOXFXVDBBZOH-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.64
Rot. Bonds8

About 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione

3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 46225898) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID46225898
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C20H22N2O2S/c1-2-3-7-14-22-20(25)24-19(21-22)17-10-12-18(13-11-17)23-15-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3
InChIKeyZCSOXFXVDBBZOH-UHFFFAOYSA-N
XLogP5.64
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 46225898) is 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is CCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S.
What is the InChIKey of 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is ZCSOXFXVDBBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-3-7-14-22-20(25)24-19(21-22)17-10-12-18(13-11-17)23-15-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3.
What are the key properties of 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 354.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46225898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).