5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione

C8H9N2S2+ — CID 19374634

IUPAC5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione
SMILESCC[n+]1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C8H8N2S2/c1-2-10-4-3-7-6(5-10)9-8(11)12-7/h3-5H,2H2,1H3/p+1
InChIKeyBCGOFEISGIAGIX-UHFFFAOYSA-O
MW197.31 g/mol
LogP2.27
Rot. Bonds1

About 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione

5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione (PubChem CID 19374634) has the molecular formula C8H9N2S2+ and a molecular weight of 197.31 g/mol. Its IUPAC name is 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione.

Molecular Properties

Compound Name5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione
PubChem CID19374634
Molecular FormulaC8H9N2S2+
Molecular Weight197.31 g/mol
Exact Mass197.02
IUPAC Name5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione
SMILESCC[n+]1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C8H8N2S2/c1-2-10-4-3-7-6(5-10)9-8(11)12-7/h3-5H,2H2,1H3/p+1
InChIKeyBCGOFEISGIAGIX-UHFFFAOYSA-O
XLogP2.27
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione?
The IUPAC name of 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione (CID 19374634) is 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione.
What is the SMILES notation for 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione?
The canonical SMILES for 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione is CC[n+]1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione?
The InChIKey is BCGOFEISGIAGIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2S2/c1-2-10-4-3-7-6(5-10)9-8(11)12-7/h3-5H,2H2,1H3/p+1.
What are the key properties of 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione?
5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione has a molecular weight of 197.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione is sourced from PubChem (CID 19374634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).