6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium

C10H14N3S+ — CID 2320566

IUPAC6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium
SMILESCCc1c(C)nc2sc(C)n[n+]2c1C
InChIInChI=1S/C10H14N3S/c1-5-9-6(2)11-10-13(7(9)3)12-8(4)14-10/h5H2,1-4H3/q+1
InChIKeySWXMUEKXYLUOCQ-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.76
Rot. Bonds1

About 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium

6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium (PubChem CID 2320566) has the molecular formula C10H14N3S+ and a molecular weight of 208.31 g/mol. Its IUPAC name is 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium.

Molecular Properties

Compound Name6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium
PubChem CID2320566
Molecular FormulaC10H14N3S+
Molecular Weight208.31 g/mol
Exact Mass208.09
IUPAC Name6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium
SMILESCCc1c(C)nc2sc(C)n[n+]2c1C
InChIInChI=1S/C10H14N3S/c1-5-9-6(2)11-10-13(7(9)3)12-8(4)14-10/h5H2,1-4H3/q+1
InChIKeySWXMUEKXYLUOCQ-UHFFFAOYSA-N
XLogP1.76
TPSA29.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium?
The IUPAC name of 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium (CID 2320566) is 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium.
What is the SMILES notation for 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium?
The canonical SMILES for 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium is CCc1c(C)nc2sc(C)n[n+]2c1C.
What is the InChIKey of 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium?
The InChIKey is SWXMUEKXYLUOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3S/c1-5-9-6(2)11-10-13(7(9)3)12-8(4)14-10/h5H2,1-4H3/q+1.
What are the key properties of 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium?
6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium has a molecular weight of 208.31 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium is sourced from PubChem (CID 2320566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).