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

C16H12F3N3OS — CID 1035074

IUPAC5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1cccc(NCn2nc(-c3ccccc3)oc2=S)c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-7-4-8-13(9-12)20-10-22-15(24)23-14(21-22)11-5-2-1-3-6-11/h1-9,20H,10H2
InChIKeyJKEXAIQLETUUGD-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.96
Rot. Bonds4

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

5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 1035074) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID1035074
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1cccc(NCn2nc(-c3ccccc3)oc2=S)c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-7-4-8-13(9-12)20-10-22-15(24)23-14(21-22)11-5-2-1-3-6-11/h1-9,20H,10H2
InChIKeyJKEXAIQLETUUGD-UHFFFAOYSA-N
XLogP4.96
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727233
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
CID 34360087
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
CID 126181085
2-[3-(trifluoromethyl)anilino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86908675
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione (CID 1035074) is 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione is FC(F)(F)c1cccc(NCn2nc(-c3ccccc3)oc2=S)c1.
What is the InChIKey of 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is JKEXAIQLETUUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)12-7-4-8-13(9-12)20-10-22-15(24)23-14(21-22)11-5-2-1-3-6-11/h1-9,20H,10H2.
What are the key properties of 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione?
5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 351.35 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1035074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).