1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C16H25BrIN5O2S — CID 111517235

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C16H24BrN5O2S.HI/c1-5-18-16(22(4)10-12-7-8-13(17)25-12)19-9-14-20-15(21-24-14)11(3)23-6-2;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,19);1H
InChIKeyYDZXDFQGPQQITP-UHFFFAOYSA-N
MW558.28 g/mol
LogP4.21
Rot. Bonds8

About 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111517235) has the molecular formula C16H25BrIN5O2S and a molecular weight of 558.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111517235
Molecular FormulaC16H25BrIN5O2S
Molecular Weight558.28 g/mol
Exact Mass557.00
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C16H24BrN5O2S.HI/c1-5-18-16(22(4)10-12-7-8-13(17)25-12)19-9-14-20-15(21-24-14)11(3)23-6-2;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,19);1H
InChIKeyYDZXDFQGPQQITP-UHFFFAOYSA-N
XLogP4.21
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111513945
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111495030
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)guanidine
CID 75482168
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402761
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109416836
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111272016
1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111501256
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441814

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111517235) is 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C(C)OCC)no1)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is YDZXDFQGPQQITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O2S.HI/c1-5-18-16(22(4)10-12-7-8-13(17)25-12)19-9-14-20-15(21-24-14)11(3)23-6-2;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 558.28 g/mol, XLogP of 4.21, 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)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111517235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).