1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C13H17BrCl2N2S2 — CID 171281047

IUPAC1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESBrc1ccsc1[C@H](c1cccs1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H15BrN2S2.2ClH/c14-10-3-9-18-13(10)12(11-2-1-8-17-11)16-6-4-15-5-7-16;;/h1-3,8-9,12,15H,4-7H2;2*1H/t12-;;/m0../s1
InChIKeyMVICOWGJQZFJPD-LTCKWSDVSA-N
MW416.24 g/mol
LogP4.41
Rot. Bonds3

About 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171281047) has the molecular formula C13H17BrCl2N2S2 and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171281047
Molecular FormulaC13H17BrCl2N2S2
Molecular Weight416.24 g/mol
Exact Mass413.94
IUPAC Name1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESBrc1ccsc1[C@H](c1cccs1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H15BrN2S2.2ClH/c14-10-3-9-18-13(10)12(11-2-1-8-17-11)16-6-4-15-5-7-16;;/h1-3,8-9,12,15H,4-7H2;2*1H/t12-;;/m0../s1
InChIKeyMVICOWGJQZFJPD-LTCKWSDVSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(S)-(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 171276105
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171286564
1-[(R)-(2-bromo-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171274866
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277701
1-[(1R)-1-(3-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
CID 131424917
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291239
1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289046
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171281047) is 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Brc1ccsc1[C@H](c1cccs1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is MVICOWGJQZFJPD-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H15BrN2S2.2ClH/c14-10-3-9-18-13(10)12(11-2-1-8-17-11)16-6-4-15-5-7-16;;/h1-3,8-9,12,15H,4-7H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 416.24 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).