1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide

C19H24Br2N4OS — CID 16682343

IUPAC1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H23BrN4OS.BrH/c1-3-22(4-2)11-12-23-14-7-5-6-8-15(14)24(19(23)21)13-16(25)17-9-10-18(20)26-17;/h5-10,21H,3-4,11-13H2,1-2H3;1H/b21-19+;
InChIKeyPFTXLFIVKIRHQY-UXJRWBAGSA-N
MW516.30 g/mol
LogP4.55
Rot. Bonds8

About 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide

1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 16682343) has the molecular formula C19H24Br2N4OS and a molecular weight of 516.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide
PubChem CID16682343
Molecular FormulaC19H24Br2N4OS
Molecular Weight516.30 g/mol
Exact Mass514.00
IUPAC Name1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H23BrN4OS.BrH/c1-3-22(4-2)11-12-23-14-7-5-6-8-15(14)24(19(23)21)13-16(25)17-9-10-18(20)26-17;/h5-10,21H,3-4,11-13H2,1-2H3;1H/b21-19+;
InChIKeyPFTXLFIVKIRHQY-UXJRWBAGSA-N
XLogP4.55
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 743969
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CID 2851286
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CID 2858419
CID 2858419
CID 11957168
CID 11957168
CID 16188408
CID 16188408
CID 16189276
CID 16189276
CID 626572
CID 626572
CID 2853814
CID 2853814
CID 2858900
CID 2858900
CID 2859332
CID 2859332
CID 2859351
CID 2859351
CID 15945733
CID 15945733

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide (CID 16682343) is 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide is Br.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is PFTXLFIVKIRHQY-UXJRWBAGSA-N. The full InChI is InChI=1S/C19H23BrN4OS.BrH/c1-3-22(4-2)11-12-23-14-7-5-6-8-15(14)24(19(23)21)13-16(25)17-9-10-18(20)26-17;/h5-10,21H,3-4,11-13H2,1-2H3;1H/b21-19+;.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 516.30 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 16682343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).