1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine

C14H29N3O2S — CID 111573769

IUPAC1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NC1CCCCC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,3)20(18,19)11-10-16-13(15-4)17-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeySEUHNWBWISIORV-UHFFFAOYSA-N
MW303.47 g/mol
LogP1.70
Rot. Bonds4

About 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine

1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine (PubChem CID 111573769) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
PubChem CID111573769
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NC1CCCCC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,3)20(18,19)11-10-16-13(15-4)17-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeySEUHNWBWISIORV-UHFFFAOYSA-N
XLogP1.70
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.70
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

1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111573620
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589
2-(2-tert-butylsulfonylethyl)-1-cyclohexyl-3-ethylguanidine;hydroiodide
CID 111573490
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
1-cyclopentyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111779531
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
N-(2-tert-butylsulfonylethyl)cyclopentanamine
CID 115625751
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine (CID 111573769) is 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NC1CCCCC1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine?
The InChIKey is SEUHNWBWISIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-14(2,3)20(18,19)11-10-16-13(15-4)17-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine?
1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine has a molecular weight of 303.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 111573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).