1-[(5-bromothiophen-2-yl)methyl]piperazine

C9H13BrN2S — CID 2455007

IUPAC1-[(5-bromothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc(CN2CCNCC2)s1
InChIInChI=1S/C9H13BrN2S/c10-9-2-1-8(13-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2
InChIKeySTQKVDLGECMYRM-UHFFFAOYSA-N
MW261.19 g/mol
LogP1.92
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]piperazine

1-[(5-bromothiophen-2-yl)methyl]piperazine (PubChem CID 2455007) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]piperazine
PubChem CID2455007
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc(CN2CCNCC2)s1
InChIInChI=1S/C9H13BrN2S/c10-9-2-1-8(13-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2
InChIKeySTQKVDLGECMYRM-UHFFFAOYSA-N
XLogP1.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperazine (CID 2455007) is 1-[(5-bromothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]piperazine is Brc1ccc(CN2CCNCC2)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]piperazine?
The InChIKey is STQKVDLGECMYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c10-9-2-1-8(13-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]piperazine?
1-[(5-bromothiophen-2-yl)methyl]piperazine has a molecular weight of 261.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 2455007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).