1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride

C13H23BrCl2N2S — CID 171276319

IUPAC1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H21BrN2S.2ClH/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12;;/h9,11,15H,3-8H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyXXQAEZSLOWYCHA-IDMXKUIJSA-N
MW390.22 g/mol
LogP4.41
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride (PubChem CID 171276319) has the molecular formula C13H23BrCl2N2S and a molecular weight of 390.22 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
PubChem CID171276319
Molecular FormulaC13H23BrCl2N2S
Molecular Weight390.22 g/mol
Exact Mass388.01
IUPAC Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H21BrN2S.2ClH/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12;;/h9,11,15H,3-8H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyXXQAEZSLOWYCHA-IDMXKUIJSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4-methylpentyl]piperazine
CID 171310839
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171282259
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537
2-(4,5-dibromothiophen-2-yl)-2-piperazin-1-ylethanol
CID 102843442
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride (CID 171276319) is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride?
The InChIKey is XXQAEZSLOWYCHA-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H21BrN2S.2ClH/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12;;/h9,11,15H,3-8H2,1-2H3;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride has a molecular weight of 390.22 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).