1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine

C9H22N4OS — CID 104888522

IUPAC1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
SMILESCOCCN/C(=N\CCCCSC)NN
InChIInChI=1S/C9H22N4OS/c1-14-7-6-12-9(13-10)11-5-3-4-8-15-2/h3-8,10H2,1-2H3,(H2,11,12,13)
InChIKeyVJVGYEYILDPECW-UHFFFAOYSA-N
MW234.37 g/mol
LogP0.18
Rot. Bonds8

About 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine

1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine (PubChem CID 104888522) has the molecular formula C9H22N4OS and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
PubChem CID104888522
Molecular FormulaC9H22N4OS
Molecular Weight234.37 g/mol
Exact Mass234.15
IUPAC Name1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
SMILESCOCCN/C(=N\CCCCSC)NN
InChIInChI=1S/C9H22N4OS/c1-14-7-6-12-9(13-10)11-5-3-4-8-15-2/h3-8,10H2,1-2H3,(H2,11,12,13)
InChIKeyVJVGYEYILDPECW-UHFFFAOYSA-N
XLogP0.18
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513
1-amino-3-(2-methoxyethyl)-2-(4-methylpentyl)guanidine
CID 104885989
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate
CID 104888085
1-amino-2-(3-cyclopentylpropyl)-3-(2-methoxyethyl)guanidine
CID 106013168
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
CID 104888519
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345365
1-amino-3-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883049
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine (CID 104888522) is 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine is COCCN/C(=N\CCCCSC)NN.
What is the InChIKey of 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine?
The InChIKey is VJVGYEYILDPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4OS/c1-14-7-6-12-9(13-10)11-5-3-4-8-15-2/h3-8,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine?
1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine has a molecular weight of 234.37 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 104888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).