(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C11H15Br2Cl2N3S — CID 171306422

IUPAC(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(Br)c(Br)s1)N1CCNCC1
InChIInChI=1S/C11H13Br2N3S.2ClH/c12-8-7-10(17-11(8)13)9(1-2-14)16-5-3-15-4-6-16;;/h7,9,15H,1,3-6H2;2*1H/t9-;;/m0../s1
InChIKeyGBPVQTDZCYFFJH-WWPIYYJJSA-N
MW452.04 g/mol
LogP3.98
Rot. Bonds3

About (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306422) has the molecular formula C11H15Br2Cl2N3S and a molecular weight of 452.04 g/mol. Its IUPAC name is (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306422
Molecular FormulaC11H15Br2Cl2N3S
Molecular Weight452.04 g/mol
Exact Mass448.87
IUPAC Name(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(Br)c(Br)s1)N1CCNCC1
InChIInChI=1S/C11H13Br2N3S.2ClH/c12-8-7-10(17-11(8)13)9(1-2-14)16-5-3-15-4-6-16;;/h7,9,15H,1,3-6H2;2*1H/t9-;;/m0../s1
InChIKeyGBPVQTDZCYFFJH-WWPIYYJJSA-N
XLogP3.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
2-(4,5-dibromothiophen-2-yl)-2-piperazin-1-ylethanol
CID 102843442
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 131464703
1-[(1S)-1-(4,5-dibromothiophen-2-yl)ethyl]piperazine
CID 131430761
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305955
1-[(1S)-1-(4,5-dibromothiophen-2-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283711
1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306422) is (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cc(Br)c(Br)s1)N1CCNCC1.
What is the InChIKey of (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is GBPVQTDZCYFFJH-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H13Br2N3S.2ClH/c12-8-7-10(17-11(8)13)9(1-2-14)16-5-3-15-4-6-16;;/h7,9,15H,1,3-6H2;2*1H/t9-;;/m0../s1.
What are the key properties of (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 452.04 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).