1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine

C16H19BrN2S — CID 64834481

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(Cc2cc(Br)cs2)CCN1
InChIInChI=1S/C16H19BrN2S/c1-16(13-5-3-2-4-6-13)12-19(8-7-18-16)10-15-9-14(17)11-20-15/h2-6,9,11,18H,7-8,10,12H2,1H3
InChIKeyNGVDFBRAQIRLNH-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.83
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine

1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine (PubChem CID 64834481) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
PubChem CID64834481
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(Cc2cc(Br)cs2)CCN1
InChIInChI=1S/C16H19BrN2S/c1-16(13-5-3-2-4-6-13)12-19(8-7-18-16)10-15-9-14(17)11-20-15/h2-6,9,11,18H,7-8,10,12H2,1H3
InChIKeyNGVDFBRAQIRLNH-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine (CID 64834481) is 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine is CC1(c2ccccc2)CN(Cc2cc(Br)cs2)CCN1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine?
The InChIKey is NGVDFBRAQIRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-16(13-5-3-2-4-6-13)12-19(8-7-18-16)10-15-9-14(17)11-20-15/h2-6,9,11,18H,7-8,10,12H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine?
1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine has a molecular weight of 351.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine is sourced from PubChem (CID 64834481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).