2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

C8H12N2O2S — CID 100946466

IUPAC2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCCN1C(=O)C2SC1C(=O)N2CC
InChIInChI=1S/C8H12N2O2S/c1-3-9-5(11)8-10(4-2)6(12)7(9)13-8/h7-8H,3-4H2,1-2H3
InChIKeyGSSPIMDJITYWQM-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.10
Rot. Bonds2

About 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 100946466) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
PubChem CID100946466
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCCN1C(=O)C2SC1C(=O)N2CC
InChIInChI=1S/C8H12N2O2S/c1-3-9-5(11)8-10(4-2)6(12)7(9)13-8/h7-8H,3-4H2,1-2H3
InChIKeyGSSPIMDJITYWQM-UHFFFAOYSA-N
XLogP0.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (CID 100946466) is 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is CCN1C(=O)C2SC1C(=O)N2CC.
What is the InChIKey of 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is GSSPIMDJITYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-9-5(11)8-10(4-2)6(12)7(9)13-8/h7-8H,3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 200.26 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 100946466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).