2-(azepan-1-yl)ethanethioamide

C8H16N2S — CID 24695498

IUPAC2-(azepan-1-yl)ethanethioamide
SMILESNC(=S)CN1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)7-10-5-3-1-2-4-6-10/h1-7H2,(H2,9,11)
InChIKeyYJCLQTXODWONRU-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.15
Rot. Bonds2

About 2-(azepan-1-yl)ethanethioamide

2-(azepan-1-yl)ethanethioamide (PubChem CID 24695498) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)ethanethioamide
PubChem CID24695498
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-(azepan-1-yl)ethanethioamide
SMILESNC(=S)CN1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)7-10-5-3-1-2-4-6-10/h1-7H2,(H2,9,11)
InChIKeyYJCLQTXODWONRU-UHFFFAOYSA-N
XLogP1.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.15
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

3-(azepan-1-yl)propanethioamide
CID 24698723
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
2-(4,4-diethylpiperidin-1-yl)ethanethioamide
CID 63160841
3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
CID 63336166
4-pyrrolidin-1-ylbutanethioamide
CID 18941013
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide
CID 82850666
2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
CID 65361002
2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
CID 43118126
1-(piperidin-1-ylmethyl)cyclopropane-1-carbothioamide
CID 82112272
1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide
CID 82113426
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234
2-(azetidin-1-yl)acetamide
CID 18923030

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethanethioamide?
The IUPAC name of 2-(azepan-1-yl)ethanethioamide (CID 24695498) is 2-(azepan-1-yl)ethanethioamide.
What is the SMILES notation for 2-(azepan-1-yl)ethanethioamide?
The canonical SMILES for 2-(azepan-1-yl)ethanethioamide is NC(=S)CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)ethanethioamide?
The InChIKey is YJCLQTXODWONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-8(11)7-10-5-3-1-2-4-6-10/h1-7H2,(H2,9,11).
What are the key properties of 2-(azepan-1-yl)ethanethioamide?
2-(azepan-1-yl)ethanethioamide has a molecular weight of 172.30 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethanethioamide is sourced from PubChem (CID 24695498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).