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

C12H19BrCl2N2S — CID 171276296

IUPAC1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17BrN2S.2ClH/c1-3-10(15-6-4-14-5-7-15)11-8-9(2)12(13)16-11;;/h3,8,10,14H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1
InChIKeyDVFPUZWAPDOWNU-XRIOVQLTSA-N
MW374.18 g/mol
LogP3.79
Rot. Bonds3

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

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171276296) has the molecular formula C12H19BrCl2N2S and a molecular weight of 374.18 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171276296
Molecular FormulaC12H19BrCl2N2S
Molecular Weight374.18 g/mol
Exact Mass371.98
IUPAC Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17BrN2S.2ClH/c1-3-10(15-6-4-14-5-7-15)11-8-9(2)12(13)16-11;;/h3,8,10,14H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1
InChIKeyDVFPUZWAPDOWNU-XRIOVQLTSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
1-[(1S)-1-(5-methylthiophen-2-yl)prop-2-enyl]piperazine
CID 131340109
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-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride (CID 171276296) is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is DVFPUZWAPDOWNU-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H17BrN2S.2ClH/c1-3-10(15-6-4-14-5-7-15)11-8-9(2)12(13)16-11;;/h3,8,10,14H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 374.18 g/mol, XLogP of 3.79, 3 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)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).