1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide

C11H26IN3O2S — CID 111966846

IUPAC1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NC(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-7-12-10(14-9(2)3)13-8-11(4,5)17(6,15)16;/h9H,7-8H2,1-6H3,(H2,12,13,14);1H
InChIKeyXUJHUTGZYDWBBF-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.39
Rot. Bonds5

About 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111966846) has the molecular formula C11H26IN3O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide
PubChem CID111966846
Molecular FormulaC11H26IN3O2S
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NC(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-7-12-10(14-9(2)3)13-8-11(4,5)17(6,15)16;/h9H,7-8H2,1-6H3,(H2,12,13,14);1H
InChIKeyXUJHUTGZYDWBBF-UHFFFAOYSA-N
XLogP1.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
CID 111967005
3-[[ethylamino-(propan-2-ylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111124041
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111783031
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783032
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-propan-2-ylguanidine
CID 111127023
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004
2-(2-methyl-2-methylsulfonylpropyl)-1-propylguanidine;hydroiodide
CID 111696158
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide (CID 111966846) is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is XUJHUTGZYDWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S.HI/c1-7-12-10(14-9(2)3)13-8-11(4,5)17(6,15)16;/h9H,7-8H2,1-6H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 1.39, 5 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-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).