[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate

C17H24N2OS2 — CID 9484025

IUPAC[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
SMILESCCc1cccc(NC(=O)CSC(=S)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2OS2/c1-2-14-8-7-9-15(12-14)18-16(20)13-22-17(21)19-10-5-3-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3,(H,18,20)
InChIKeyKXPDBNFWNOMVST-UHFFFAOYSA-N
MW336.53 g/mol
LogP4.08
Rot. Bonds4

About [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate

[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate (PubChem CID 9484025) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
PubChem CID9484025
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
SMILESCCc1cccc(NC(=O)CSC(=S)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2OS2/c1-2-14-8-7-9-15(12-14)18-16(20)13-22-17(21)19-10-5-3-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3,(H,18,20)
InChIKeyKXPDBNFWNOMVST-UHFFFAOYSA-N
XLogP4.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 54.08
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

[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7915899
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
CID 129470928
3-amino-N-(3-ethylphenyl)-3-sulfanylidenepropanamide
CID 28942511
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
N-(3-ethylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7935127
[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
CID 155514619
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
N-(3-ethylphenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695322
2-(3-ethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083698

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate (CID 9484025) is [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate is CCc1cccc(NC(=O)CSC(=S)N2CCCCCC2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate?
The InChIKey is KXPDBNFWNOMVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-2-14-8-7-9-15(12-14)18-16(20)13-22-17(21)19-10-5-3-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3,(H,18,20).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate?
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate has a molecular weight of 336.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate is sourced from PubChem (CID 9484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).