2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine

C11H25N3O2S — CID 110978687

IUPAC2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCCCS(C)(=O)=O)NCCC(C)C
InChIInChI=1S/C11H25N3O2S/c1-10(2)6-8-14-11(12-3)13-7-5-9-17(4,15)16/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyXIVLEOVQDVAJHJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP0.63
Rot. Bonds7

About 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine

2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 110978687) has the molecular formula C11H25N3O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
PubChem CID110978687
Molecular FormulaC11H25N3O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCCCS(C)(=O)=O)NCCC(C)C
InChIInChI=1S/C11H25N3O2S/c1-10(2)6-8-14-11(12-3)13-7-5-9-17(4,15)16/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyXIVLEOVQDVAJHJ-UHFFFAOYSA-N
XLogP0.63
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 50.63
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-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111247973
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 111573707
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine (CID 110978687) is 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine is C/N=C(/NCCCS(C)(=O)=O)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is XIVLEOVQDVAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S/c1-10(2)6-8-14-11(12-3)13-7-5-9-17(4,15)16/h10H,5-9H2,1-4H3,(H2,12,13,14).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine?
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 263.41 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 110978687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).