[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate

C13H21N3O3S2 — CID 951136

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESNC(=O)C1CCN(C(=O)CSC(=S)N2CCOCC2)CC1
InChIInChI=1S/C13H21N3O3S2/c14-12(18)10-1-3-15(4-2-10)11(17)9-21-13(20)16-5-7-19-8-6-16/h10H,1-9H2,(H2,14,18)
InChIKeyQRFJXSVJIGYGRC-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.06
Rot. Bonds3

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 951136) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID951136
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESNC(=O)C1CCN(C(=O)CSC(=S)N2CCOCC2)CC1
InChIInChI=1S/C13H21N3O3S2/c14-12(18)10-1-3-15(4-2-10)11(17)9-21-13(20)16-5-7-19-8-6-16/h10H,1-9H2,(H2,14,18)
InChIKeyQRFJXSVJIGYGRC-UHFFFAOYSA-N
XLogP0.06
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate (CID 951136) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate is NC(=O)C1CCN(C(=O)CSC(=S)N2CCOCC2)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is QRFJXSVJIGYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c14-12(18)10-1-3-15(4-2-10)11(17)9-21-13(20)16-5-7-19-8-6-16/h10H,1-9H2,(H2,14,18).
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 331.46 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 951136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).