[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C14H24N2OS2 — CID 4857334

IUPAC[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NC1CCCCCC1
InChIInChI=1S/C14H24N2OS2/c17-13(15-12-7-3-1-2-4-8-12)11-19-14(18)16-9-5-6-10-16/h12H,1-11H2,(H,15,17)
InChIKeyJDHMMLOPEQYGCA-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.94
Rot. Bonds3

About [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 4857334) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID4857334
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NC1CCCCCC1
InChIInChI=1S/C14H24N2OS2/c17-13(15-12-7-3-1-2-4-8-12)11-19-14(18)16-9-5-6-10-16/h12H,1-11H2,(H,15,17)
InChIKeyJDHMMLOPEQYGCA-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.94
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-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78766011
N-cycloheptyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941998
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
N-cyclohexyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941929
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457551
N-cycloheptyl-2-oxo-2-piperidin-1-ylacetamide
CID 2288056
2-(azepan-1-yl)-N-cyclohexyl-2-oxoacetamide
CID 108504369
N-cycloheptylpiperidine-1-carboxamide
CID 54054704
2-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]acetamide
CID 50988896
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide
CID 71029146
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 4857334) is [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is JDHMMLOPEQYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS2/c17-13(15-12-7-3-1-2-4-8-12)11-19-14(18)16-9-5-6-10-16/h12H,1-11H2,(H,15,17).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 300.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 4857334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).