1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide

C11H26IN3O2S — CID 111123497

IUPAC1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-6-9(2)14-10(12)13-7-8-17(15,16)11(3,4)5;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyGLHKEJDJMMJPNL-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.52
Rot. Bonds5

About 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide

1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111123497) has the molecular formula C11H26IN3O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
PubChem CID111123497
Molecular FormulaC11H26IN3O2S
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-6-9(2)14-10(12)13-7-8-17(15,16)11(3,4)5;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyGLHKEJDJMMJPNL-UHFFFAOYSA-N
XLogP1.52
TPSA84.55 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 ≤ 51.52
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

2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
3-[[amino-(butan-2-ylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110920182
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966
1-butan-2-yl-2-[3-(dipropylamino)propyl]guanidine;hydroiodide
CID 110935038
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide (CID 111123497) is 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide is CCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is GLHKEJDJMMJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S.HI/c1-6-9(2)14-10(12)13-7-8-17(15,16)11(3,4)5;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H.
What are the key properties of 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111123497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).