1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine

C12H20IN3OS — CID 111895481

IUPAC1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1ccc(I)s1
InChIInChI=1S/C12H20IN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeyTWOKYDLJCATYKS-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.10
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine

1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine (PubChem CID 111895481) has the molecular formula C12H20IN3OS and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
PubChem CID111895481
Molecular FormulaC12H20IN3OS
Molecular Weight381.28 g/mol
Exact Mass381.04
IUPAC Name1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1ccc(I)s1
InChIInChI=1S/C12H20IN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeyTWOKYDLJCATYKS-UHFFFAOYSA-N
XLogP2.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181210
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611102
1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652261
1-cyclopentyl-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 110992087
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893103
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111897065
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine (CID 111895481) is 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine is CCOCCN/C(=N\C)NCCc1ccc(I)s1.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine?
The InChIKey is TWOKYDLJCATYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine?
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine has a molecular weight of 381.28 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111895481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).