5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C11H11BrClN3OS — CID 80608490

IUPAC5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C11H11BrClN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6H2,1H3,(H,14,16)
InChIKeySUZLFKLTTFOQRO-UHFFFAOYSA-N
MW348.65 g/mol
LogP3.96
Rot. Bonds5

About 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80608490) has the molecular formula C11H11BrClN3OS and a molecular weight of 348.65 g/mol. Its IUPAC name is 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80608490
Molecular FormulaC11H11BrClN3OS
Molecular Weight348.65 g/mol
Exact Mass346.95
IUPAC Name5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C11H11BrClN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6H2,1H3,(H,14,16)
InChIKeySUZLFKLTTFOQRO-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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Related Compounds

5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114264315
5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607857
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
2-(2-bromo-4-chlorophenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202970
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614131
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614010
2-[(2-bromo-4-fluorophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80611882
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 63498236

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80608490) is 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2ccc(Cl)cc2Br)s1.
What is the InChIKey of 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SUZLFKLTTFOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6H2,1H3,(H,14,16).
What are the key properties of 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-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 5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).