[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate

C14H20N2O3S2 — CID 3619583

IUPAC[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESO=C(CCSC(=S)N1C(=O)CCC1=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3S2/c17-11(15-8-3-1-2-4-9-15)7-10-21-14(20)16-12(18)5-6-13(16)19/h1-10H2
InChIKeyMSJGWMOESJSVJR-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.95
Rot. Bonds3

About [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate

[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate (PubChem CID 3619583) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate
PubChem CID3619583
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESO=C(CCSC(=S)N1C(=O)CCC1=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3S2/c17-11(15-8-3-1-2-4-9-15)7-10-21-14(20)16-12(18)5-6-13(16)19/h1-10H2
InChIKeyMSJGWMOESJSVJR-UHFFFAOYSA-N
XLogP1.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
CID 102442176
2-(2,5-Dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
CID 5244122
1-(6-Methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 166866793
2-(2-Oxo-1-pyrrolidinyl)ethyl 1-azepanecarbodithioate
CID 754226
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4016255
(3-Oxo-3-piperidin-1-ylpropyl) 2,5-dioxopyrrolidine-1-carbodithioate
CID 4042173
[2-(Azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4253676
(2-Oxo-2-piperidin-1-ylethyl) 2,5-dioxopyrrolidine-1-carbodithioate
CID 4304072
[2-(Diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4567542
2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N,N-dipropylacetamide
CID 18892134
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N,N-dipropylacetamide
CID 18892135
[1-(Azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 53535084

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The IUPAC name of [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate (CID 3619583) is [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate.
What is the SMILES notation for [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The canonical SMILES for [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate is O=C(CCSC(=S)N1C(=O)CCC1=O)N1CCCCCC1.
What is the InChIKey of [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The InChIKey is MSJGWMOESJSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c17-11(15-8-3-1-2-4-9-15)7-10-21-14(20)16-12(18)5-6-13(16)19/h1-10H2.
What are the key properties of [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate?
[3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate has a molecular weight of 328.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate is sourced from PubChem (CID 3619583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).