3-(4,5-diethoxy-2-fluorophenyl)butanethioamide

C14H20FNO2S — CID 83923104

IUPAC3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
SMILESCCOc1cc(F)c(C(C)CC(N)=S)cc1OCC
InChIInChI=1S/C14H20FNO2S/c1-4-17-12-7-10(9(3)6-14(16)19)11(15)8-13(12)18-5-2/h7-9H,4-6H2,1-3H3,(H2,16,19)
InChIKeyMBGYFQSDUOYYAV-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.40
Rot. Bonds7

About 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide

3-(4,5-diethoxy-2-fluorophenyl)butanethioamide (PubChem CID 83923104) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide.

Molecular Properties

Compound Name3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
PubChem CID83923104
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
SMILESCCOc1cc(F)c(C(C)CC(N)=S)cc1OCC
InChIInChI=1S/C14H20FNO2S/c1-4-17-12-7-10(9(3)6-14(16)19)11(15)8-13(12)18-5-2/h7-9H,4-6H2,1-3H3,(H2,16,19)
InChIKeyMBGYFQSDUOYYAV-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
CID 83940846
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
CID 83922500
5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
CID 83923165
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
4-(4,5-diethoxy-2-fluorophenyl)hexan-1-amine
CID 83923062
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide?
The IUPAC name of 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide (CID 83923104) is 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide.
What is the SMILES notation for 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide?
The canonical SMILES for 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide is CCOc1cc(F)c(C(C)CC(N)=S)cc1OCC.
What is the InChIKey of 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide?
The InChIKey is MBGYFQSDUOYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-4-17-12-7-10(9(3)6-14(16)19)11(15)8-13(12)18-5-2/h7-9H,4-6H2,1-3H3,(H2,16,19).
What are the key properties of 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide?
3-(4,5-diethoxy-2-fluorophenyl)butanethioamide has a molecular weight of 285.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diethoxy-2-fluorophenyl)butanethioamide is sourced from PubChem (CID 83923104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).