1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine

C12H27N3O2S — CID 111967005

IUPAC1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCC(C)C
InChIInChI=1S/C12H27N3O2S/c1-7-13-11(14-8-10(2)3)15-9-12(4,5)18(6,16)17/h10H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyUBDSCZSSVGOBTH-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.02
Rot. Bonds6

About 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine

1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine (PubChem CID 111967005) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
PubChem CID111967005
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCC(C)C
InChIInChI=1S/C12H27N3O2S/c1-7-13-11(14-8-10(2)3)15-9-12(4,5)18(6,16)17/h10H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyUBDSCZSSVGOBTH-UHFFFAOYSA-N
XLogP1.02
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.02
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'}

Analyze 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111966846
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
CID 111635222
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111179212
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180154
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-[2-(diethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607126

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine (CID 111967005) is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCC(C)C.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine?
The InChIKey is UBDSCZSSVGOBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-7-13-11(14-8-10(2)3)15-9-12(4,5)18(6,16)17/h10H,7-9H2,1-6H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine?
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine has a molecular weight of 277.43 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111967005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).