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

C12H14F3NO2S — CID 43320848

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

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

4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320848) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320848
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCOCCOc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-8-3-4-9(11(16)19)10(7-8)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,19)
InChIKeyFOXSNQVLBJAKEE-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-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467936
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
CID 106452864
4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138650
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174
2-amino-5-(2-ethoxyethoxy)benzamide
CID 61306678
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138698
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 102724364
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide
CID 102740113

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320848) is 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide is CCOCCOc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is FOXSNQVLBJAKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-8-3-4-9(11(16)19)10(7-8)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,19).
What are the key properties of 4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2-ethoxyethoxy)-2-(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)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).