4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide

C16H24FNO2S — CID 83923221

IUPAC4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
SMILESCCCOc1cc(F)c(CCCC(N)=S)cc1OCCC
InChIInChI=1S/C16H24FNO2S/c1-3-8-19-14-10-12(6-5-7-16(18)21)13(17)11-15(14)20-9-4-2/h10-11H,3-9H2,1-2H3,(H2,18,21)
InChIKeySJDNHCRSUFNRDD-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.01
Rot. Bonds10

About 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide

4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide (PubChem CID 83923221) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide.

Molecular Properties

Compound Name4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
PubChem CID83923221
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
SMILESCCCOc1cc(F)c(CCCC(N)=S)cc1OCCC
InChIInChI=1S/C16H24FNO2S/c1-3-8-19-14-10-12(6-5-7-16(18)21)13(17)11-15(14)20-9-4-2/h10-11H,3-9H2,1-2H3,(H2,18,21)
InChIKeySJDNHCRSUFNRDD-UHFFFAOYSA-N
XLogP4.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.01
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

4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
CID 83941328
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
CID 83940971
(2,5-difluoro-4-propoxyphenyl)methanol
CID 164890870
2-ethyl-3-[2-(2-fluoro-4,5-dipropoxyphenyl)ethyl]oxirane
CID 83923264
4-(2-fluorophenoxy)butanethioamide
CID 24711611
1-(4,5-diethoxy-2-fluorophenyl)heptan-4-amine
CID 83923067
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide?
The IUPAC name of 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide (CID 83923221) is 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide.
What is the SMILES notation for 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide?
The canonical SMILES for 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide is CCCOc1cc(F)c(CCCC(N)=S)cc1OCCC.
What is the InChIKey of 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide?
The InChIKey is SJDNHCRSUFNRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-3-8-19-14-10-12(6-5-7-16(18)21)13(17)11-15(14)20-9-4-2/h10-11H,3-9H2,1-2H3,(H2,18,21).
What are the key properties of 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide?
4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide has a molecular weight of 313.44 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide is sourced from PubChem (CID 83923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).