2-(2,7-dioxoazepan-1-yl)ethanethioamide

C8H12N2O2S — CID 43447701

IUPAC2-(2,7-dioxoazepan-1-yl)ethanethioamide
SMILESNC(=S)CN1C(=O)CCCCC1=O
InChIInChI=1S/C8H12N2O2S/c9-6(13)5-10-7(11)3-1-2-4-8(10)12/h1-5H2,(H2,9,13)
InChIKeyXIJVEPLBZJYFFI-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.20
Rot. Bonds2

About 2-(2,7-dioxoazepan-1-yl)ethanethioamide

2-(2,7-dioxoazepan-1-yl)ethanethioamide (PubChem CID 43447701) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)ethanethioamide
PubChem CID43447701
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(2,7-dioxoazepan-1-yl)ethanethioamide
SMILESNC(=S)CN1C(=O)CCCCC1=O
InChIInChI=1S/C8H12N2O2S/c9-6(13)5-10-7(11)3-1-2-4-8(10)12/h1-5H2,(H2,9,13)
InChIKeyXIJVEPLBZJYFFI-UHFFFAOYSA-N
XLogP0.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 24709121
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)ethanethioamide
CID 61127702
1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione
CID 103073949
2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide
CID 62305287
2-[4-[2-(2,6-dioxopiperidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 43447714
1-(3-aminopropyl)azepane-2,7-dione
CID 43447536
2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
CID 82346930
3-(2,6-dioxopiperidin-1-yl)-2-hydroxypropanamide
CID 106172345
1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
CID 43519640
[2-(2,5-dioxopyrrolidin-1-yl)ethanethioyl] acetate
CID 87965610
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023043
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)ethanethioamide (CID 43447701) is 2-(2,7-dioxoazepan-1-yl)ethanethioamide.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)ethanethioamide is NC(=S)CN1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The InChIKey is XIJVEPLBZJYFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-6(13)5-10-7(11)3-1-2-4-8(10)12/h1-5H2,(H2,9,13).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)ethanethioamide?
2-(2,7-dioxoazepan-1-yl)ethanethioamide has a molecular weight of 200.26 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)ethanethioamide is sourced from PubChem (CID 43447701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).