1,4-bis(2-ethylhexyl)piperazine-2,3-dithione

C20H38N2S2 — CID 86194653

IUPAC1,4-bis(2-ethylhexyl)piperazine-2,3-dithione
SMILESCCCCC(CC)CN1CCN(CC(CC)CCCC)C(=S)C1=S
InChIInChI=1S/C20H38N2S2/c1-5-9-11-17(7-3)15-21-13-14-22(20(24)19(21)23)16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyCDNGBKQXBILWLS-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.69
Rot. Bonds12

About 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione

1,4-bis(2-ethylhexyl)piperazine-2,3-dithione (PubChem CID 86194653) has the molecular formula C20H38N2S2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione.

Molecular Properties

Compound Name1,4-bis(2-ethylhexyl)piperazine-2,3-dithione
PubChem CID86194653
Molecular FormulaC20H38N2S2
Molecular Weight370.67 g/mol
Exact Mass370.25
IUPAC Name1,4-bis(2-ethylhexyl)piperazine-2,3-dithione
SMILESCCCCC(CC)CN1CCN(CC(CC)CCCC)C(=S)C1=S
InChIInChI=1S/C20H38N2S2/c1-5-9-11-17(7-3)15-21-13-14-22(20(24)19(21)23)16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyCDNGBKQXBILWLS-UHFFFAOYSA-N
XLogP5.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione?
The IUPAC name of 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione (CID 86194653) is 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione.
What is the SMILES notation for 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione?
The canonical SMILES for 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione is CCCCC(CC)CN1CCN(CC(CC)CCCC)C(=S)C1=S.
What is the InChIKey of 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione?
The InChIKey is CDNGBKQXBILWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S2/c1-5-9-11-17(7-3)15-21-13-14-22(20(24)19(21)23)16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione?
1,4-bis(2-ethylhexyl)piperazine-2,3-dithione has a molecular weight of 370.67 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexyl)piperazine-2,3-dithione is sourced from PubChem (CID 86194653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).