1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine

C13H21BrN2S — CID 62772301

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-3-11(2)16-6-4-15(5-7-16)9-13-8-12(14)10-17-13/h8,10-11H,3-7,9H2,1-2H3
InChIKeyROBFDPXAGNTLDC-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.43
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine

1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine (PubChem CID 62772301) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine
PubChem CID62772301
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-3-11(2)16-6-4-15(5-7-16)9-13-8-12(14)10-17-13/h8,10-11H,3-7,9H2,1-2H3
InChIKeyROBFDPXAGNTLDC-UHFFFAOYSA-N
XLogP3.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine 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 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine (CID 62772301) is 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine is CCC(C)N1CCN(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine?
The InChIKey is ROBFDPXAGNTLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-3-11(2)16-6-4-15(5-7-16)9-13-8-12(14)10-17-13/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine?
1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine has a molecular weight of 317.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine is sourced from PubChem (CID 62772301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).