2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C12H27N3OS — CID 111344091

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCSC
InChIInChI=1S/C12H27N3OS/c1-4-13-12(15-9-11-17-3)14-8-6-7-10-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyYRKSCFIJFCGCEE-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.72
Rot. Bonds10

About 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344091) has the molecular formula C12H27N3OS and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344091
Molecular FormulaC12H27N3OS
Molecular Weight261.43 g/mol
Exact Mass261.19
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCSC
InChIInChI=1S/C12H27N3OS/c1-4-13-12(15-9-11-17-3)14-8-6-7-10-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyYRKSCFIJFCGCEE-UHFFFAOYSA-N
XLogP1.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.72
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-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345365
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977551
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344152

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111344091) is 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCCOCC)NCCSC.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is YRKSCFIJFCGCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS/c1-4-13-12(15-9-11-17-3)14-8-6-7-10-16-5-2/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 261.43 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).