O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate

C15H19BrFNO2S — CID 139689897

IUPACO-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCCOC(=S)Cc1cc(NC(=O)CCC)c(F)cc1Br
InChIInChI=1S/C15H19BrFNO2S/c1-3-5-14(19)18-13-7-10(11(16)9-12(13)17)8-15(21)20-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyFDAFFHVGMWKFBJ-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.62
Rot. Bonds7

About O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate

O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate (PubChem CID 139689897) has the molecular formula C15H19BrFNO2S and a molecular weight of 376.29 g/mol. Its IUPAC name is O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate.

Molecular Properties

Compound NameO-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
PubChem CID139689897
Molecular FormulaC15H19BrFNO2S
Molecular Weight376.29 g/mol
Exact Mass375.03
IUPAC NameO-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCCOC(=S)Cc1cc(NC(=O)CCC)c(F)cc1Br
InChIInChI=1S/C15H19BrFNO2S/c1-3-5-14(19)18-13-7-10(11(16)9-12(13)17)8-15(21)20-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyFDAFFHVGMWKFBJ-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.62
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

O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
CID 139689956
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
CID 139701714
4-amino-N-(4-bromo-2,5-difluorophenyl)butanamide
CID 107611740
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one
CID 167079696

Frequently Asked Questions

What is the IUPAC name of O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate?
The IUPAC name of O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate (CID 139689897) is O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate.
What is the SMILES notation for O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate?
The canonical SMILES for O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate is CCCOC(=S)Cc1cc(NC(=O)CCC)c(F)cc1Br.
What is the InChIKey of O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate?
The InChIKey is FDAFFHVGMWKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2S/c1-3-5-14(19)18-13-7-10(11(16)9-12(13)17)8-15(21)20-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate?
O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate has a molecular weight of 376.29 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate is sourced from PubChem (CID 139689897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).