2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C12H20BrN3OS — CID 111895651

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCOCC
InChIInChI=1S/C12H20BrN3OS/c1-3-14-12(15-5-6-17-4-2)16-8-11-7-10(13)9-18-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16)
InChIKeyUIOADADJADFUPU-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.60
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111895651) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111895651
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCOCC
InChIInChI=1S/C12H20BrN3OS/c1-3-14-12(15-5-6-17-4-2)16-8-11-7-10(13)9-18-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16)
InChIKeyUIOADADJADFUPU-UHFFFAOYSA-N
XLogP2.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.60
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

2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111227050
tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646780
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399360
N-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926993
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002486
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111895651) is 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\Cc1cc(Br)cs1)NCCOCC.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is UIOADADJADFUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-3-14-12(15-5-6-17-4-2)16-8-11-7-10(13)9-18-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 334.28 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111895651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).