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

C11H22IN3O2S — CID 110031008

IUPAC1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1.I
InChIInChI=1S/C11H21N3O2S.HI/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);1H
InChIKeyCUSMEPODORJXRJ-UHFFFAOYSA-N
MW387.29 g/mol
LogP0.84
Rot. Bonds5

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

1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 110031008) has the molecular formula C11H22IN3O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID110031008
Molecular FormulaC11H22IN3O2S
Molecular Weight387.29 g/mol
Exact Mass387.05
IUPAC Name1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1.I
InChIInChI=1S/C11H21N3O2S.HI/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);1H
InChIKeyCUSMEPODORJXRJ-UHFFFAOYSA-N
XLogP0.84
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 50.84
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 110031008) is 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CN(/C(N)=N/CC1(CS(C)(=O)=O)CC1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is CUSMEPODORJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S.HI/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);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 387.29 g/mol, XLogP of 0.84, 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;hydroiodide is sourced from PubChem (CID 110031008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).