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

C10H23N3O2S — CID 111178214

IUPAC2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCCCS(C)(=O)=O)NCC(C)C
InChIInChI=1S/C10H23N3O2S/c1-9(2)8-13-10(11-3)12-6-5-7-16(4,14)15/h9H,5-8H2,1-4H3,(H2,11,12,13)
InChIKeyXIIAFUALWNTXPX-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.24
Rot. Bonds6

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

2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111178214) has the molecular formula C10H23N3O2S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111178214
Molecular FormulaC10H23N3O2S
Molecular Weight249.38 g/mol
Exact Mass249.15
IUPAC Name2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCCCS(C)(=O)=O)NCC(C)C
InChIInChI=1S/C10H23N3O2S/c1-9(2)8-13-10(11-3)12-6-5-7-16(4,14)15/h9H,5-8H2,1-4H3,(H2,11,12,13)
InChIKeyXIIAFUALWNTXPX-UHFFFAOYSA-N
XLogP0.24
TPSA70.56 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 ≤ 50.24
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-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
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
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
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-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179934
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine (CID 111178214) is 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine is C/N=C(/NCCCS(C)(=O)=O)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is XIIAFUALWNTXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S/c1-9(2)8-13-10(11-3)12-6-5-7-16(4,14)15/h9H,5-8H2,1-4H3,(H2,11,12,13).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine?
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 249.38 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111178214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).