1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide

C14H13Br2N3OS — CID 2858419

IUPAC1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrN3OS.BrH/c1-17-9-4-2-3-5-10(9)18(14(17)16)8-11(19)12-6-7-13(15)20-12;/h2-7,16H,8H2,1H3;1H/b16-14+;
InChIKeyYGKXKJBNCNUBEB-BACBYAOASA-N
MW431.15 g/mol
LogP3.74
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide

1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 2858419) has the molecular formula C14H13Br2N3OS and a molecular weight of 431.15 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID2858419
Molecular FormulaC14H13Br2N3OS
Molecular Weight431.15 g/mol
Exact Mass428.91
IUPAC Name1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrN3OS.BrH/c1-17-9-4-2-3-5-10(9)18(14(17)16)8-11(19)12-6-7-13(15)20-12;/h2-7,16H,8H2,1H3;1H/b16-14+;
InChIKeyYGKXKJBNCNUBEB-BACBYAOASA-N
XLogP3.74
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 53.74
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-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide (CID 2858419) is 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is YGKXKJBNCNUBEB-BACBYAOASA-N. The full InChI is InChI=1S/C14H12BrN3OS.BrH/c1-17-9-4-2-3-5-10(9)18(14(17)16)8-11(19)12-6-7-13(15)20-12;/h2-7,16H,8H2,1H3;1H/b16-14+;.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 431.15 g/mol, XLogP of 3.74, 3 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-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 2858419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).