1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C11H26IN3O2S — CID 111001310

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NC(C)C(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-6-12-11(14-10(4)9(2)3)13-7-8-17(5,15)16;/h9-10H,6-8H2,1-5H3,(H2,12,13,14);1H
InChIKeyRQTZFDQGVZLCBL-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.25
Rot. Bonds6

About 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111001310) has the molecular formula C11H26IN3O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111001310
Molecular FormulaC11H26IN3O2S
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NC(C)C(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-6-12-11(14-10(4)9(2)3)13-7-8-17(5,15)16;/h9-10H,6-8H2,1-5H3,(H2,12,13,14);1H
InChIKeyRQTZFDQGVZLCBL-UHFFFAOYSA-N
XLogP1.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.25
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-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000938
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111001078
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111001310) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is RQTZFDQGVZLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S.HI/c1-6-12-11(14-10(4)9(2)3)13-7-8-17(5,15)16;/h9-10H,6-8H2,1-5H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111001310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).