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

C12H25N3O2S — CID 110958583

IUPAC1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C12H25N3O2S/c1-13-12(14-9-6-10-18(2,16)17)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyFEWVABAUIRFDJR-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.92
Rot. Bonds5

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

1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 110958583) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID110958583
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C12H25N3O2S/c1-13-12(14-9-6-10-18(2,16)17)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyFEWVABAUIRFDJR-UHFFFAOYSA-N
XLogP0.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.92
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

1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303
1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
CID 111573769
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 110958537
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110958536
1-cyclobutyl-3-(3-methylsulfonylpropyl)urea
CID 115617843
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 110958583) is 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is FEWVABAUIRFDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-13-12(14-9-6-10-18(2,16)17)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 275.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 110958583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).