5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C9H8BrN3OS — CID 711632

IUPAC5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Br)cc2)s1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyQLEKCJLMKSQPTG-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.46
Rot. Bonds3

About 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 711632) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID711632
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Br)cc2)s1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyQLEKCJLMKSQPTG-UHFFFAOYSA-N
XLogP2.46
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 711632) is 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(Br)cc2)s1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is QLEKCJLMKSQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13).
What are the key properties of 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 286.15 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 711632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).