1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide

C16H24BrIN4O2S — CID 111501256

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C16H23BrN4O2S.HI/c1-3-18-16(20(2)11-12-7-8-13(17)24-12)19-9-10-21-14(22)5-4-6-15(21)23;/h7-8H,3-6,9-11H2,1-2H3,(H,18,19);1H
InChIKeyLZISITNREOFZIX-UHFFFAOYSA-N
MW543.27 g/mol
LogP3.07
Rot. Bonds6

About 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111501256) has the molecular formula C16H24BrIN4O2S and a molecular weight of 543.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111501256
Molecular FormulaC16H24BrIN4O2S
Molecular Weight543.27 g/mol
Exact Mass541.98
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C16H23BrN4O2S.HI/c1-3-18-16(20(2)11-12-7-8-13(17)24-12)19-9-10-21-14(22)5-4-6-15(21)23;/h7-8H,3-6,9-11H2,1-2H3,(H,18,19);1H
InChIKeyLZISITNREOFZIX-UHFFFAOYSA-N
XLogP3.07
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402761
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500787
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
CID 111517244
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111517235
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363462

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111501256) is 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is LZISITNREOFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2S.HI/c1-3-18-16(20(2)11-12-7-8-13(17)24-12)19-9-10-21-14(22)5-4-6-15(21)23;/h7-8H,3-6,9-11H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 543.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111501256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).