1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine

C10H23N3O2S — CID 111424463

IUPAC1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)NCCS(=O)C(C)(C)C
InChIInChI=1S/C10H23N3O2S/c1-10(2,3)16(14)8-6-13-9(11)12-5-7-15-4/h5-8H2,1-4H3,(H3,11,12,13)
InChIKeyMWAYOJSNOHBNLN-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.08
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine

1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine (PubChem CID 111424463) has the molecular formula C10H23N3O2S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine
PubChem CID111424463
Molecular FormulaC10H23N3O2S
Molecular Weight249.38 g/mol
Exact Mass249.15
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)NCCS(=O)C(C)(C)C
InChIInChI=1S/C10H23N3O2S/c1-10(2,3)16(14)8-6-13-9(11)12-5-7-15-4/h5-8H2,1-4H3,(H3,11,12,13)
InChIKeyMWAYOJSNOHBNLN-UHFFFAOYSA-N
XLogP0.08
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.08
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

1-(2-tert-butylsulfonylethyl)-2-(2-methoxyethyl)guanidine
CID 111123490
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111832238
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111811447
N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110913777
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111811525
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
1-hydroxy-2-(2-methoxyethyl)guanidine
CID 62482674
4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 138995545
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
1-[2-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778
1-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 51131494

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine (CID 111424463) is 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine is COCC/N=C(\N)NCCS(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine?
The InChIKey is MWAYOJSNOHBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S/c1-10(2,3)16(14)8-6-13-9(11)12-5-7-15-4/h5-8H2,1-4H3,(H3,11,12,13).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine?
1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine has a molecular weight of 249.38 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111424463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).