2-butylthiadiazolidine;hydrobromide

C6H15BrN2S — CID 70531942

IUPAC2-butylthiadiazolidine;hydrobromide
SMILESBr.CCCCN1NCCS1
InChIInChI=1S/C6H14N2S.BrH/c1-2-3-5-8-7-4-6-9-8;/h7H,2-6H2,1H3;1H
InChIKeyIZGOZXZSRGGNTH-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.83
Rot. Bonds3

About 2-butylthiadiazolidine;hydrobromide

2-butylthiadiazolidine;hydrobromide (PubChem CID 70531942) has the molecular formula C6H15BrN2S and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-butylthiadiazolidine;hydrobromide.

Molecular Properties

Compound Name2-butylthiadiazolidine;hydrobromide
PubChem CID70531942
Molecular FormulaC6H15BrN2S
Molecular Weight227.17 g/mol
Exact Mass226.01
IUPAC Name2-butylthiadiazolidine;hydrobromide
SMILESBr.CCCCN1NCCS1
InChIInChI=1S/C6H14N2S.BrH/c1-2-3-5-8-7-4-6-9-8;/h7H,2-6H2,1H3;1H
InChIKeyIZGOZXZSRGGNTH-UHFFFAOYSA-N
XLogP1.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butylthiadiazolidine;hydrobromide 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 2-butylthiadiazolidine;hydrobromide?
The IUPAC name of 2-butylthiadiazolidine;hydrobromide (CID 70531942) is 2-butylthiadiazolidine;hydrobromide.
What is the SMILES notation for 2-butylthiadiazolidine;hydrobromide?
The canonical SMILES for 2-butylthiadiazolidine;hydrobromide is Br.CCCCN1NCCS1.
What is the InChIKey of 2-butylthiadiazolidine;hydrobromide?
The InChIKey is IZGOZXZSRGGNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S.BrH/c1-2-3-5-8-7-4-6-9-8;/h7H,2-6H2,1H3;1H.
What are the key properties of 2-butylthiadiazolidine;hydrobromide?
2-butylthiadiazolidine;hydrobromide has a molecular weight of 227.17 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylthiadiazolidine;hydrobromide is sourced from PubChem (CID 70531942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).