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

C14H10N2OS — CID 12602645

IUPAC5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(-c3ccccc3)c2)o1
InChIInChI=1S/C14H10N2OS/c18-14-16-15-13(17-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,18)
InChIKeyAGMWFRVAWHRSIH-UHFFFAOYSA-N
MW254.31 g/mol
LogP4.07
Rot. Bonds2

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

5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 12602645) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID12602645
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(-c3ccccc3)c2)o1
InChIInChI=1S/C14H10N2OS/c18-14-16-15-13(17-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,18)
InChIKeyAGMWFRVAWHRSIH-UHFFFAOYSA-N
XLogP4.07
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 135574467
5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione
CID 62876051
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 68663716
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
5-[4-ethyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428626

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 12602645) is 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccc(-c3ccccc3)c2)o1.
What is the InChIKey of 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is AGMWFRVAWHRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c18-14-16-15-13(17-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,18).
What are the key properties of 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 254.31 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 12602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).