1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine

C16H19BrN2S — CID 1376905

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H19BrN2S/c1-13-4-2-3-5-15(13)19-10-8-18(9-11-19)12-14-6-7-16(17)20-14/h2-7H,8-12H2,1H3
InChIKeyLSZQRSXFCFYTPU-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.14
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine

1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine (PubChem CID 1376905) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine
PubChem CID1376905
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H19BrN2S/c1-13-4-2-3-5-15(13)19-10-8-18(9-11-19)12-14-6-7-16(17)20-14/h2-7H,8-12H2,1H3
InChIKeyLSZQRSXFCFYTPU-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine (CID 1376905) is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine?
The InChIKey is LSZQRSXFCFYTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-13-4-2-3-5-15(13)19-10-8-18(9-11-19)12-14-6-7-16(17)20-14/h2-7H,8-12H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine?
1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine has a molecular weight of 351.31 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 1376905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).