2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine

C11H18BrN3OS — CID 110941652

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCCOC
InChIInChI=1S/C11H18BrN3OS/c1-3-13-11(14-6-7-16-2)15-8-9-4-5-10(12)17-9/h4-5H,3,6-8H2,1-2H3,(H2,13,14,15)
InChIKeyYHPLKIFQTFQXKC-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.21
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine

2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine (PubChem CID 110941652) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
PubChem CID110941652
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCCOC
InChIInChI=1S/C11H18BrN3OS/c1-3-13-11(14-6-7-16-2)15-8-9-4-5-10(12)17-9/h4-5H,3,6-8H2,1-2H3,(H2,13,14,15)
InChIKeyYHPLKIFQTFQXKC-UHFFFAOYSA-N
XLogP2.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415437
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945243
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417148
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607156
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522337
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701895
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine (CID 110941652) is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine is CCN/C(=N\Cc1ccc(Br)s1)NCCOC.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The InChIKey is YHPLKIFQTFQXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-3-13-11(14-6-7-16-2)15-8-9-4-5-10(12)17-9/h4-5H,3,6-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine has a molecular weight of 320.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110941652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).