4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide

C12H14F3NO2S — CID 115467936

IUPAC4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESCCOCCOc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(11(16)19)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,19)
InChIKeyFFYJODWUNBYGDA-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.75
Rot. Bonds6

About 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide

4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 115467936) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID115467936
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESCCOCCOc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(11(16)19)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,19)
InChIKeyFFYJODWUNBYGDA-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
CID 82866722
[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 65175971
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 115467994

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide (CID 115467936) is 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide is CCOCCOc1ccc(C(N)=S)cc1C(F)(F)F.
What is the InChIKey of 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is FFYJODWUNBYGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(11(16)19)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,19).
What are the key properties of 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide?
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 293.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 115467936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).