1-tert-butyl-2-(2-methylsulfonylethyl)guanidine

C8H19N3O2S — CID 62362821

IUPAC1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S/c1-8(2,3)11-7(9)10-5-6-14(4,12)13/h5-6H2,1-4H3,(H3,9,10,11)
InChIKeyQOAQAYKGDGGGKF-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.27
Rot. Bonds3

About 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine

1-tert-butyl-2-(2-methylsulfonylethyl)guanidine (PubChem CID 62362821) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
PubChem CID62362821
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC Name1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S/c1-8(2,3)11-7(9)10-5-6-14(4,12)13/h5-6H2,1-4H3,(H3,9,10,11)
InChIKeyQOAQAYKGDGGGKF-UHFFFAOYSA-N
XLogP-0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine
CID 119118963
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099394
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
3-[[amino-(tert-butylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043478
1-tert-butyl-2-[2-(diethylamino)ethyl]guanidine;hydroiodide
CID 110911999
1-tert-butyl-2-(2-cyclopentylethyl)guanidine
CID 62363522
1-tert-butyl-2-[3-(dimethylamino)propyl]guanidine;hydroiodide
CID 110912093
3-[[amino-(tert-butylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111072569
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine (CID 62362821) is 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine is CC(C)(C)N/C(N)=N/CCS(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is QOAQAYKGDGGGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-8(2,3)11-7(9)10-5-6-14(4,12)13/h5-6H2,1-4H3,(H3,9,10,11).
What are the key properties of 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine?
1-tert-butyl-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 221.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 62362821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).