1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C15H27IN4OS — CID 111826235

IUPAC1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H26N4OS.HI/c1-5-16-14(18-10-11-21(20)15(2,3)4)19-12-13-8-6-7-9-17-13;/h6-9H,5,10-12H2,1-4H3,(H2,16,18,19);1H
InChIKeyQCEXHPAYBPJJIP-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.30
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111826235) has the molecular formula C15H27IN4OS and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111826235
Molecular FormulaC15H27IN4OS
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H26N4OS.HI/c1-5-16-14(18-10-11-21(20)15(2,3)4)19-12-13-8-6-7-9-17-13;/h6-9H,5,10-12H2,1-4H3,(H2,16,18,19);1H
InChIKeyQCEXHPAYBPJJIP-UHFFFAOYSA-N
XLogP2.30
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.30
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-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-3-pent-3-enyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111587968
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828899
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968286
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967983

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111826235) is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QCEXHPAYBPJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.HI/c1-5-16-14(18-10-11-21(20)15(2,3)4)19-12-13-8-6-7-9-17-13;/h6-9H,5,10-12H2,1-4H3,(H2,16,18,19);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111826235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).