1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine

C16H27N3O2S — CID 111752106

IUPAC1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27N3O2S/c1-6-12-9-8-10-13(7-2)14(12)19-15(17)18-11-16(3,4)22(5,20)21/h8-10H,6-7,11H2,1-5H3,(H3,17,18,19)
InChIKeyVQPJISOBIZDTEL-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.36
Rot. Bonds6

About 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine

1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 111752106) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID111752106
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27N3O2S/c1-6-12-9-8-10-13(7-2)14(12)19-15(17)18-11-16(3,4)22(5,20)21/h8-10H,6-7,11H2,1-5H3,(H3,17,18,19)
InChIKeyVQPJISOBIZDTEL-UHFFFAOYSA-N
XLogP2.36
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.36
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-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)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

2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-[[amino-(2,6-diethylanilino)methylidene]amino]-N-tert-butylacetamide
CID 111034562
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111811417
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100716

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 111752106) is 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine is CCc1cccc(CC)c1N/C(N)=N/CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is VQPJISOBIZDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-6-12-9-8-10-13(7-2)14(12)19-15(17)18-11-16(3,4)22(5,20)21/h8-10H,6-7,11H2,1-5H3,(H3,17,18,19).
What are the key properties of 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 325.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).