2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C12H14F3NO2S — CID 43331305

IUPAC2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(12(13,14)15)7-9(10)11(16)19/h3-4,7H,2,5-6H2,1H3,(H2,16,19)
InChIKeyAAAUBCFMUXGZQC-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.75
Rot. Bonds6

About 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331305) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331305
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(12(13,14)15)7-9(10)11(16)19/h3-4,7H,2,5-6H2,1H3,(H2,16,19)
InChIKeyAAAUBCFMUXGZQC-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'}

Analyze 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331305) is 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is CCOCCOc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AAAUBCFMUXGZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-17-5-6-18-10-4-3-8(12(13,14)15)7-9(10)11(16)19/h3-4,7H,2,5-6H2,1H3,(H2,16,19).
What are the key properties of 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-ethoxyethoxy)-5-(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 2-(2-ethoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).