tert-butylazanium;4-ethylthiadiazole-5-carboxylate

C9H17N3O2S — CID 18667662

IUPACtert-butylazanium;4-ethylthiadiazole-5-carboxylate
SMILESCC(C)(C)[NH3+].CCc1nnsc1C(=O)[O-]
InChIInChI=1S/C5H6N2O2S.C4H11N/c1-2-3-4(5(8)9)10-7-6-3;1-4(2,3)5/h2H2,1H3,(H,8,9);5H2,1-3H3
InChIKeyUCRIPANZPSECBG-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.51
Rot. Bonds2

About tert-butylazanium;4-ethylthiadiazole-5-carboxylate

tert-butylazanium;4-ethylthiadiazole-5-carboxylate (PubChem CID 18667662) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is tert-butylazanium;4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butylazanium;4-ethylthiadiazole-5-carboxylate
PubChem CID18667662
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Nametert-butylazanium;4-ethylthiadiazole-5-carboxylate
SMILESCC(C)(C)[NH3+].CCc1nnsc1C(=O)[O-]
InChIInChI=1S/C5H6N2O2S.C4H11N/c1-2-3-4(5(8)9)10-7-6-3;1-4(2,3)5/h2H2,1H3,(H,8,9);5H2,1-3H3
InChIKeyUCRIPANZPSECBG-UHFFFAOYSA-N
XLogP-0.51
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butylazanium;4-ethylthiadiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;4-ethylthiadiazole-5-carboxylate?
The IUPAC name of tert-butylazanium;4-ethylthiadiazole-5-carboxylate (CID 18667662) is tert-butylazanium;4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for tert-butylazanium;4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for tert-butylazanium;4-ethylthiadiazole-5-carboxylate is CC(C)(C)[NH3+].CCc1nnsc1C(=O)[O-].
What is the InChIKey of tert-butylazanium;4-ethylthiadiazole-5-carboxylate?
The InChIKey is UCRIPANZPSECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S.C4H11N/c1-2-3-4(5(8)9)10-7-6-3;1-4(2,3)5/h2H2,1H3,(H,8,9);5H2,1-3H3.
What are the key properties of tert-butylazanium;4-ethylthiadiazole-5-carboxylate?
tert-butylazanium;4-ethylthiadiazole-5-carboxylate has a molecular weight of 231.32 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 18667662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).