2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine

C11H18BrN3S — CID 111039489

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCc1ccc(Br)s1
InChIInChI=1S/C11H18BrN3S/c1-3-15(4-2)11(13)14-8-7-9-5-6-10(12)16-9/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14)
InChIKeyIDKBMINVNBOQJX-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine

2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine (PubChem CID 111039489) has the molecular formula C11H18BrN3S and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
PubChem CID111039489
Molecular FormulaC11H18BrN3S
Molecular Weight304.26 g/mol
Exact Mass303.04
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCc1ccc(Br)s1
InChIInChI=1S/C11H18BrN3S/c1-3-15(4-2)11(13)14-8-7-9-5-6-10(12)16-9/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14)
InChIKeyIDKBMINVNBOQJX-UHFFFAOYSA-N
XLogP2.71
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine;hydroiodide
CID 111098720
N'-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110921015
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
2-[2-(5-iodothiophen-2-yl)ethyl]guanidine;hydroiodide
CID 110930600
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111095161
2-(1-aminocyclopentyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 64685075
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,1-diethylguanidine
CID 111800596
2-[2-(diethylamino)ethyl]-1,1-diethylguanidine
CID 111022676
1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
CID 111033060
3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine (CID 111039489) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCc1ccc(Br)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine?
The InChIKey is IDKBMINVNBOQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3S/c1-3-15(4-2)11(13)14-8-7-9-5-6-10(12)16-9/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine?
2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine has a molecular weight of 304.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine is sourced from PubChem (CID 111039489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).