1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C15H25N3OS — CID 111223099

IUPAC1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCOCCCN/C(=N\C)NCCSc1ccccc1
InChIInChI=1S/C15H25N3OS/c1-3-19-12-7-10-17-15(16-2)18-11-13-20-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyOVQNYGPVKMTOSA-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.37
Rot. Bonds9

About 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111223099) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111223099
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCOCCCN/C(=N\C)NCCSc1ccccc1
InChIInChI=1S/C15H25N3OS/c1-3-19-12-7-10-17-15(16-2)18-11-13-20-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyOVQNYGPVKMTOSA-UHFFFAOYSA-N
XLogP2.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.37
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-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111223468
1-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111223099) is 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine is CCOCCCN/C(=N\C)NCCSc1ccccc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is OVQNYGPVKMTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-19-12-7-10-17-15(16-2)18-11-13-20-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 295.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111223099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).