1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

C11H21N3O2S — CID 111722105

IUPAC1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESC/N=C(/NCC1(CS(C)(=O)=O)CC1)NC1CC1
InChIInChI=1S/C11H21N3O2S/c1-12-10(14-9-3-4-9)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13,14)
InChIKeySDAJEHPCELIQDW-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.14
Rot. Bonds5

About 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (PubChem CID 111722105) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
PubChem CID111722105
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESC/N=C(/NCC1(CS(C)(=O)=O)CC1)NC1CC1
InChIInChI=1S/C11H21N3O2S/c1-12-10(14-9-3-4-9)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13,14)
InChIKeySDAJEHPCELIQDW-UHFFFAOYSA-N
XLogP0.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.14
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

2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
1-cyclopropyl-3-(2-fluoroethyl)-2-methylguanidine
CID 130774185
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-cyclopentyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 119151899
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589
1-cyclopentyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111779531
1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
CID 111573769
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (CID 111722105) is 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is C/N=C(/NCC1(CS(C)(=O)=O)CC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The InChIKey is SDAJEHPCELIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-12-10(14-9-3-4-9)13-7-11(5-6-11)8-17(2,15)16/h9H,3-8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine has a molecular weight of 259.37 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111722105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).