2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C11H26IN3O2S — CID 111811447

IUPAC2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCS(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-9(8-16-5)14-10(12)13-6-7-17(15)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyKPTJOTQZPBLBDM-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.09
Rot. Bonds6

About 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111811447) has the molecular formula C11H26IN3O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111811447
Molecular FormulaC11H26IN3O2S
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCS(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-9(8-16-5)14-10(12)13-6-7-17(15)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyKPTJOTQZPBLBDM-UHFFFAOYSA-N
XLogP1.09
TPSA76.71 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 ≤ 51.09
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-(2-Methoxyethyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
CID 109467687
1-(2-Methoxyethyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
CID 109467688
1-(1-Methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
CID 109467972
1-(1-Methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
CID 109467973
1-(2-Butoxyethyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109827022
2-(2-Ethoxyethyl)-1-ethyl-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109827038
1-(2-Methoxy-2-methylpropyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109827142
1-(2-Methoxyethyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109828917
1-(2-Methoxyethyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine
CID 109828918
1-Ethyl-2-(2-methoxyethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109830235
1-Ethyl-2-(2-methoxyethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine
CID 109830236
1-(2-Ethoxyethyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 109831128

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111811447) is 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCS(=O)C(C)(C)C.I.
What is the InChIKey of 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is KPTJOTQZPBLBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S.HI/c1-9(8-16-5)14-10(12)13-6-7-17(15)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H.
What are the key properties of 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111811447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).