2-morpholin-4-ylethyl piperazine-1-carbodithioate

C11H21N3OS2 — CID 125486501

IUPAC2-morpholin-4-ylethyl piperazine-1-carbodithioate
SMILESS=C(SCCN1CCOCC1)N1CCNCC1
InChIInChI=1S/C11H21N3OS2/c16-11(14-3-1-12-2-4-14)17-10-7-13-5-8-15-9-6-13/h12H,1-10H2
InChIKeySKHKEUAVPDYZFZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP0.24
Rot. Bonds3

About 2-morpholin-4-ylethyl piperazine-1-carbodithioate

2-morpholin-4-ylethyl piperazine-1-carbodithioate (PubChem CID 125486501) has the molecular formula C11H21N3OS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl piperazine-1-carbodithioate
PubChem CID125486501
Molecular FormulaC11H21N3OS2
Molecular Weight275.44 g/mol
Exact Mass275.11
IUPAC Name2-morpholin-4-ylethyl piperazine-1-carbodithioate
SMILESS=C(SCCN1CCOCC1)N1CCNCC1
InChIInChI=1S/C11H21N3OS2/c16-11(14-3-1-12-2-4-14)17-10-7-13-5-8-15-9-6-13/h12H,1-10H2
InChIKeySKHKEUAVPDYZFZ-UHFFFAOYSA-N
XLogP0.24
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 50.24
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-morpholin-4-ylethyl piperazine-1-carbodithioate?
The IUPAC name of 2-morpholin-4-ylethyl piperazine-1-carbodithioate (CID 125486501) is 2-morpholin-4-ylethyl piperazine-1-carbodithioate.
What is the SMILES notation for 2-morpholin-4-ylethyl piperazine-1-carbodithioate?
The canonical SMILES for 2-morpholin-4-ylethyl piperazine-1-carbodithioate is S=C(SCCN1CCOCC1)N1CCNCC1.
What is the InChIKey of 2-morpholin-4-ylethyl piperazine-1-carbodithioate?
The InChIKey is SKHKEUAVPDYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS2/c16-11(14-3-1-12-2-4-14)17-10-7-13-5-8-15-9-6-13/h12H,1-10H2.
What are the key properties of 2-morpholin-4-ylethyl piperazine-1-carbodithioate?
2-morpholin-4-ylethyl piperazine-1-carbodithioate has a molecular weight of 275.44 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl piperazine-1-carbodithioate is sourced from PubChem (CID 125486501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).