2-N,3-N-diethyl-1,4-dithiine-2,3-diimine

C8H12N2S2 — CID 91192860

IUPAC2-N,3-N-diethyl-1,4-dithiine-2,3-diimine
SMILESCC/N=c1\sccs\c1=N/CC
InChIInChI=1S/C8H12N2S2/c1-3-9-7-8(10-4-2)12-6-5-11-7/h5-6H,3-4H2,1-2H3/b9-7-,10-8-
InChIKeyPSEXPVFNCHMTPE-XOHWUJONSA-N
MW200.33 g/mol
LogP1.65
Rot. Bonds2

About 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine

2-N,3-N-diethyl-1,4-dithiine-2,3-diimine (PubChem CID 91192860) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-diethyl-1,4-dithiine-2,3-diimine
PubChem CID91192860
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2-N,3-N-diethyl-1,4-dithiine-2,3-diimine
SMILESCC/N=c1\sccs\c1=N/CC
InChIInChI=1S/C8H12N2S2/c1-3-9-7-8(10-4-2)12-6-5-11-7/h5-6H,3-4H2,1-2H3/b9-7-,10-8-
InChIKeyPSEXPVFNCHMTPE-XOHWUJONSA-N
XLogP1.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine?
The IUPAC name of 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine (CID 91192860) is 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine.
What is the SMILES notation for 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine?
The canonical SMILES for 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine is CC/N=c1\sccs\c1=N/CC.
What is the InChIKey of 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine?
The InChIKey is PSEXPVFNCHMTPE-XOHWUJONSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-3-9-7-8(10-4-2)12-6-5-11-7/h5-6H,3-4H2,1-2H3/b9-7-,10-8-.
What are the key properties of 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine?
2-N,3-N-diethyl-1,4-dithiine-2,3-diimine has a molecular weight of 200.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-diethyl-1,4-dithiine-2,3-diimine is sourced from PubChem (CID 91192860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).