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

C16H15Br2N3OS — CID 2859332

IUPAC1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS.BrH/c1-2-9-19-11-5-3-4-6-12(11)20(16(19)18)10-13(21)14-7-8-15(17)22-14;/h2-8,18H,1,9-10H2;1H/b18-16+;
InChIKeyDMHDODINBBGBDH-HYNBPGMHSA-N
MW457.19 g/mol
LogP4.39
Rot. Bonds5

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

1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 2859332) has the molecular formula C16H15Br2N3OS and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID2859332
Molecular FormulaC16H15Br2N3OS
Molecular Weight457.19 g/mol
Exact Mass454.93
IUPAC Name1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS.BrH/c1-2-9-19-11-5-3-4-6-12(11)20(16(19)18)10-13(21)14-7-8-15(17)22-14;/h2-8,18H,1,9-10H2;1H/b18-16+;
InChIKeyDMHDODINBBGBDH-HYNBPGMHSA-N
XLogP4.39
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide (CID 2859332) is 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is DMHDODINBBGBDH-HYNBPGMHSA-N. The full InChI is InChI=1S/C16H14BrN3OS.BrH/c1-2-9-19-11-5-3-4-6-12(11)20(16(19)18)10-13(21)14-7-8-15(17)22-14;/h2-8,18H,1,9-10H2;1H/b18-16+;.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 457.19 g/mol, XLogP of 4.39, 5 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-prop-2-enylbenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 2859332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).