2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C11H12F3NO2S — CID 43331312

IUPAC2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C11H12F3NO2S/c1-16-4-5-17-9-3-2-7(11(12,13)14)6-8(9)10(15)18/h2-3,6H,4-5H2,1H3,(H2,15,18)
InChIKeyURNUYHVAMNXSNI-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.36
Rot. Bonds5

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

2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331312) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331312
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C11H12F3NO2S/c1-16-4-5-17-9-3-2-7(11(12,13)14)6-8(9)10(15)18/h2-3,6H,4-5H2,1H3,(H2,15,18)
InChIKeyURNUYHVAMNXSNI-UHFFFAOYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331312) is 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is COCCOc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is URNUYHVAMNXSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-16-4-5-17-9-3-2-7(11(12,13)14)6-8(9)10(15)18/h2-3,6H,4-5H2,1H3,(H2,15,18).
What are the key properties of 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 279.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).