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

C22H18N2O2S — CID 46225897

IUPAC3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1Cc1ccccc1
InChIInChI=1S/C22H18N2O2S/c27-22-24(15-17-7-3-1-4-8-17)23-21(26-22)19-11-13-20(14-12-19)25-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyHBPVVLLQXQEGON-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.50
Rot. Bonds6

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

3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 46225897) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID46225897
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1Cc1ccccc1
InChIInChI=1S/C22H18N2O2S/c27-22-24(15-17-7-3-1-4-8-17)23-21(26-22)19-11-13-20(14-12-19)25-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyHBPVVLLQXQEGON-UHFFFAOYSA-N
XLogP5.50
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-Benzyloxy-phenyl)-2-thioxo-[1,3,4]oxadiazol-3-yl]-propionitrile
CID 14953522
N,N-Dibenzyl-N''-[1-(4-methoxy-phenyl)-meth-(E)-ylidene]-hydrazine
CID 9927509
3-{5-[4-(3-Methoxy-benzyloxy)-phenyl]-2-thioxo-[1,3,4]oxadiazol-3-yl}-propionitrile
CID 14953523
3-{5-[4-(4-Methoxy-benzyloxy)-phenyl]-2-thioxo-[1,3,4]oxadiazol-3-yl}-propionitrile
CID 14953524
3-{5-[4-(3-Methyl-benzyloxy)-phenyl]-2-thioxo-[1,3,4]oxadiazol-3-yl}-propionitrile
CID 14953525
3-{5-[4-(4-Methyl-benzyloxy)-phenyl]-2-thioxo-[1,3,4]oxadiazol-3-yl}-propionitrile
CID 14953526
3-[2-(4-Benzyloxy-phenyl)-5-thioxo-5,6-dihydro-[1,3,4]oxadiazin-4-yl]-propionitrile
CID 14953543
1-[2-(4-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576850
1-[5-(4-methoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576951
1-[2,5-bis(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 44627781
3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 146562866
5-Phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 44225001

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 46225897) is 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is HBPVVLLQXQEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c27-22-24(15-17-7-3-1-4-8-17)23-21(26-22)19-11-13-20(14-12-19)25-16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 374.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).