5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione

C15H10F3N3OS — CID 14951343

IUPAC5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1cccc(Nc2ccccc2-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-21-14(23)22-13/h1-8,19H,(H,21,23)
InChIKeyNCMVCBNXHADKGW-UHFFFAOYSA-N
MW337.33 g/mol
LogP5.16
Rot. Bonds3

About 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 14951343) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID14951343
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1cccc(Nc2ccccc2-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-21-14(23)22-13/h1-8,19H,(H,21,23)
InChIKeyNCMVCBNXHADKGW-UHFFFAOYSA-N
XLogP5.16
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 55.16
H-Bond Donors ≤ 52
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-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 14951343) is 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione is FC(F)(F)c1cccc(Nc2ccccc2-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NCMVCBNXHADKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-21-14(23)22-13/h1-8,19H,(H,21,23).
What are the key properties of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 337.33 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 14951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).