1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

C11H21N3O2S — CID 110031009

IUPAC1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C11H21N3O2S/c1-14(9-3-4-9)10(12)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13)
InChIKeyQTWHCRNJAHWECO-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.22
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (PubChem CID 110031009) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
PubChem CID110031009
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C11H21N3O2S/c1-14(9-3-4-9)10(12)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13)
InChIKeyQTWHCRNJAHWECO-UHFFFAOYSA-N
XLogP0.22
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (CID 110031009) is 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is CN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The InChIKey is QTWHCRNJAHWECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-14(9-3-4-9)10(12)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13).
What are the key properties of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine has a molecular weight of 259.37 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 110031009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).