2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine

C15H33N3O2S — CID 111812150

IUPAC2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H33N3O2S/c1-12(2)8-7-9-13(3)18-14(16)17-10-11-21(19,20)15(4,5)6/h12-13H,7-11H2,1-6H3,(H3,16,17,18)
InChIKeyFFLLWTHJYYTHLU-UHFFFAOYSA-N
MW319.52 g/mol
LogP2.32
Rot. Bonds8

About 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine

2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111812150) has the molecular formula C15H33N3O2S and a molecular weight of 319.52 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID111812150
Molecular FormulaC15H33N3O2S
Molecular Weight319.52 g/mol
Exact Mass319.23
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H33N3O2S/c1-12(2)8-7-9-13(3)18-14(16)17-10-11-21(19,20)15(4,5)6/h12-13H,7-11H2,1-6H3,(H3,16,17,18)
InChIKeyFFLLWTHJYYTHLU-UHFFFAOYSA-N
XLogP2.32
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 52.32
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 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)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-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111123497
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094977
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111083238
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine (CID 111812150) is 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is FFLLWTHJYYTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2S/c1-12(2)8-7-9-13(3)18-14(16)17-10-11-21(19,20)15(4,5)6/h12-13H,7-11H2,1-6H3,(H3,16,17,18).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine?
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 319.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111812150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).