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

C12H28IN3O2S — CID 111002120

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC(C)C(C)C.I
InChIInChI=1S/C12H27N3O2S.HI/c1-6-13-12(15-11(4)10(2)3)14-8-7-9-18(5,16)17;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyMFSHQUDXRGXLGA-UHFFFAOYSA-N
MW405.35 g/mol
LogP1.64
Rot. Bonds7

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

1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111002120) has the molecular formula C12H28IN3O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111002120
Molecular FormulaC12H28IN3O2S
Molecular Weight405.35 g/mol
Exact Mass405.09
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC(C)C(C)C.I
InChIInChI=1S/C12H27N3O2S.HI/c1-6-13-12(15-11(4)10(2)3)14-8-7-9-18(5,16)17;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyMFSHQUDXRGXLGA-UHFFFAOYSA-N
XLogP1.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111001310
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000938
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1-butan-2-yl-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 110944266
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111002120) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is MFSHQUDXRGXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S.HI/c1-6-13-12(15-11(4)10(2)3)14-8-7-9-18(5,16)17;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 1.64, 7 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-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111002120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).