4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine

C11H11BrClN3OS — CID 62193786

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClN3OS/c1-2-14-11-9(15-16-18-11)6-17-10-4-3-7(12)5-8(10)13/h3-5,14H,2,6H2,1H3
InChIKeyGFQSASQPSOZFPC-UHFFFAOYSA-N
MW348.65 g/mol
LogP3.96
Rot. Bonds5

About 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine

4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine (PubChem CID 62193786) has the molecular formula C11H11BrClN3OS and a molecular weight of 348.65 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine
PubChem CID62193786
Molecular FormulaC11H11BrClN3OS
Molecular Weight348.65 g/mol
Exact Mass346.95
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClN3OS/c1-2-14-11-9(15-16-18-11)6-17-10-4-3-7(12)5-8(10)13/h3-5,14H,2,6H2,1H3
InChIKeyGFQSASQPSOZFPC-UHFFFAOYSA-N
XLogP3.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine (CID 62193786) is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine is CCNc1snnc1COc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The InChIKey is GFQSASQPSOZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3OS/c1-2-14-11-9(15-16-18-11)6-17-10-4-3-7(12)5-8(10)13/h3-5,14H,2,6H2,1H3.
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine has a molecular weight of 348.65 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 62193786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).