2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide

C16H24N2OS — CID 84748593

IUPAC2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide
SMILESCCOc1ccc(C(C(N)=S)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-19-14-9-7-13(8-10-14)15(16(17)20)18-11-5-3-4-6-12-18/h7-10,15H,2-6,11-12H2,1H3,(H2,17,20)
InChIKeyRANNAPPSNXRTDR-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.29
Rot. Bonds5

About 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide

2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide (PubChem CID 84748593) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide
PubChem CID84748593
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide
SMILESCCOc1ccc(C(C(N)=S)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-19-14-9-7-13(8-10-14)15(16(17)20)18-11-5-3-4-6-12-18/h7-10,15H,2-6,11-12H2,1H3,(H2,17,20)
InChIKeyRANNAPPSNXRTDR-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.29
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

(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-(azepan-1-yl)-1-(4-ethoxyphenyl)ethanamine
CID 16643631
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112503867
2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide
CID 84758146
3-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-1,1-dimethylurea
CID 112503903
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]butanamide
CID 112503869
2-(4-ethoxyphenyl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584286
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
2-piperidin-1-yl-2-(4-propan-2-ylphenyl)acetamide
CID 82121488

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide?
The IUPAC name of 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide (CID 84748593) is 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide.
What is the SMILES notation for 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide?
The canonical SMILES for 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide is CCOc1ccc(C(C(N)=S)N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide?
The InChIKey is RANNAPPSNXRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-19-14-9-7-13(8-10-14)15(16(17)20)18-11-5-3-4-6-12-18/h7-10,15H,2-6,11-12H2,1H3,(H2,17,20).
What are the key properties of 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide?
2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide has a molecular weight of 292.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide is sourced from PubChem (CID 84748593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).