1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine

C13H19BrN2S — CID 171288927

IUPAC1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(C)c(Br)s1)N1CCNCC1
InChIInChI=1S/C13H19BrN2S/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12/h3,9,11,15H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyCKFQEJVLYJHYHS-LLVKDONJSA-N
MW315.28 g/mol
LogP3.34
Rot. Bonds4

About 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine

1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine (PubChem CID 171288927) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
PubChem CID171288927
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(C)c(Br)s1)N1CCNCC1
InChIInChI=1S/C13H19BrN2S/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12/h3,9,11,15H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyCKFQEJVLYJHYHS-LLVKDONJSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.34
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)pent-4-enyl]piperazine
CID 171288951
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4-methylpentyl]piperazine
CID 171310839
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine (CID 171288927) is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine is C=CC[C@H](c1cc(C)c(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine?
The InChIKey is CKFQEJVLYJHYHS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-3-4-11(16-7-5-15-6-8-16)12-9-10(2)13(14)17-12/h3,9,11,15H,1,4-8H2,2H3/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine?
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine has a molecular weight of 315.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine is sourced from PubChem (CID 171288927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).