2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C13H16F3NO2S — CID 43331309

IUPAC2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)OCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C13H16F3NO2S/c1-8(2)18-5-6-19-11-4-3-9(13(14,15)16)7-10(11)12(17)20/h3-4,7-8H,5-6H2,1-2H3,(H2,17,20)
InChIKeyYUGWPIGHYKDEPJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.14
Rot. Bonds6

About 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331309) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331309
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)OCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C13H16F3NO2S/c1-8(2)18-5-6-19-11-4-3-9(13(14,15)16)7-10(11)12(17)20/h3-4,7-8H,5-6H2,1-2H3,(H2,17,20)
InChIKeyYUGWPIGHYKDEPJ-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.14
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-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331309) is 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is CC(C)OCCOc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YUGWPIGHYKDEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-8(2)18-5-6-19-11-4-3-9(13(14,15)16)7-10(11)12(17)20/h3-4,7-8H,5-6H2,1-2H3,(H2,17,20).
What are the key properties of 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 307.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).