2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C14H18F3NO2S — CID 43153698

IUPAC2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H18F3NO2S/c1-2-3-6-19-7-8-20-12-5-4-10(14(15,16)17)9-11(12)13(18)21/h4-5,9H,2-3,6-8H2,1H3,(H2,18,21)
InChIKeyFKPRAXIVJGYZIA-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.54
Rot. Bonds8

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

2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43153698) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43153698
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCOCCOc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H18F3NO2S/c1-2-3-6-19-7-8-20-12-5-4-10(14(15,16)17)9-11(12)13(18)21/h4-5,9H,2-3,6-8H2,1H3,(H2,18,21)
InChIKeyFKPRAXIVJGYZIA-UHFFFAOYSA-N
XLogP3.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.54
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

5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43153698) is 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is CCCCOCCOc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is FKPRAXIVJGYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-2-3-6-19-7-8-20-12-5-4-10(14(15,16)17)9-11(12)13(18)21/h4-5,9H,2-3,6-8H2,1H3,(H2,18,21).
What are the key properties of 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 321.36 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43153698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).