2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide

C14H18F2N2S — CID 84748603

IUPAC2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc(F)cc1F)N1CCCCCC1
InChIInChI=1S/C14H18F2N2S/c15-10-5-6-11(12(16)9-10)13(14(17)19)18-7-3-1-2-4-8-18/h5-6,9,13H,1-4,7-8H2,(H2,17,19)
InChIKeyMIIFUKRYCFRAPS-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.17
Rot. Bonds3

About 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide

2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide (PubChem CID 84748603) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide
PubChem CID84748603
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc(F)cc1F)N1CCCCCC1
InChIInChI=1S/C14H18F2N2S/c15-10-5-6-11(12(16)9-10)13(14(17)19)18-7-3-1-2-4-8-18/h5-6,9,13H,1-4,7-8H2,(H2,17,19)
InChIKeyMIIFUKRYCFRAPS-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455
2-(2,4-difluorophenyl)-2-piperidin-1-ylethanol
CID 54775718
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 86688947
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
2-(2,4-difluorophenyl)-2-phenylethanethioamide
CID 174794520
2,4-difluoro-1-propan-2-ylbenzene;methane;1-propan-2-ylpyrrolidine;yttrium
CID 159762366
2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54914947
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
2-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 56818364
2-[4-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 94435985

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide?
The IUPAC name of 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide (CID 84748603) is 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide.
What is the SMILES notation for 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide?
The canonical SMILES for 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide is NC(=S)C(c1ccc(F)cc1F)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide?
The InChIKey is MIIFUKRYCFRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c15-10-5-6-11(12(16)9-10)13(14(17)19)18-7-3-1-2-4-8-18/h5-6,9,13H,1-4,7-8H2,(H2,17,19).
What are the key properties of 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide?
2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide has a molecular weight of 284.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide is sourced from PubChem (CID 84748603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).