2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C15H20BrN5O2S — CID 111140181

IUPAC2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cn2cc(Br)ccc2n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20BrN5O2S/c1-2-17-15(20-12-5-6-24(22,23)10-12)18-7-13-9-21-8-11(16)3-4-14(21)19-13/h3-4,8-9,12H,2,5-7,10H2,1H3,(H2,17,18,20)
InChIKeyCNFDLKGFZRNNHH-UHFFFAOYSA-N
MW414.33 g/mol
LogP1.34
Rot. Bonds4

About 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111140181) has the molecular formula C15H20BrN5O2S and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111140181
Molecular FormulaC15H20BrN5O2S
Molecular Weight414.33 g/mol
Exact Mass413.05
IUPAC Name2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cn2cc(Br)ccc2n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20BrN5O2S/c1-2-17-15(20-12-5-6-24(22,23)10-12)18-7-13-9-21-8-11(16)3-4-14(21)19-13/h3-4,8-9,12H,2,5-7,10H2,1H3,(H2,17,18,20)
InChIKeyCNFDLKGFZRNNHH-UHFFFAOYSA-N
XLogP1.34
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530751
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849418
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140615
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223669
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478031
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239913
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111141443
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111140181) is 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1cn2cc(Br)ccc2n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is CNFDLKGFZRNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2S/c1-2-17-15(20-12-5-6-24(22,23)10-12)18-7-13-9-21-8-11(16)3-4-14(21)19-13/h3-4,8-9,12H,2,5-7,10H2,1H3,(H2,17,18,20).
What are the key properties of 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 414.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).