1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

C17H19Br2N3OS — CID 2859351

IUPAC1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H18BrN3OS.BrH/c1-2-3-10-20-12-6-4-5-7-13(12)21(17(20)19)11-14(22)15-8-9-16(18)23-15;/h4-9,19H,2-3,10-11H2,1H3;1H/b19-17+;
InChIKeyLYHIAHWATTYRAK-ZJSKVYKZSA-N
MW473.23 g/mol
LogP5.01
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 2859351) has the molecular formula C17H19Br2N3OS and a molecular weight of 473.23 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID2859351
Molecular FormulaC17H19Br2N3OS
Molecular Weight473.23 g/mol
Exact Mass470.96
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H18BrN3OS.BrH/c1-2-3-10-20-12-6-4-5-7-13(12)21(17(20)19)11-14(22)15-8-9-16(18)23-15;/h4-9,19H,2-3,10-11H2,1H3;1H/b19-17+;
InChIKeyLYHIAHWATTYRAK-ZJSKVYKZSA-N
XLogP5.01
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.23
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (CID 2859351) is 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is LYHIAHWATTYRAK-ZJSKVYKZSA-N. The full InChI is InChI=1S/C17H18BrN3OS.BrH/c1-2-3-10-20-12-6-4-5-7-13(12)21(17(20)19)11-14(22)15-8-9-16(18)23-15;/h4-9,19H,2-3,10-11H2,1H3;1H/b19-17+;.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 473.23 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-butyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 2859351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).