2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide

C15H26IN3OS — CID 111811525

IUPAC2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)(C)S(=O)CC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C15H25N3OS.HI/c1-15(2,3)20(19)12-11-18-14(16)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H3,16,17,18);1H
InChIKeyBXCDYZIJJZBISB-UHFFFAOYSA-N
MW423.36 g/mol
LogP2.30
Rot. Bonds6

About 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide

2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111811525) has the molecular formula C15H26IN3OS and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111811525
Molecular FormulaC15H26IN3OS
Molecular Weight423.36 g/mol
Exact Mass423.08
IUPAC Name2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)(C)S(=O)CC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C15H25N3OS.HI/c1-15(2,3)20(19)12-11-18-14(16)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H3,16,17,18);1H
InChIKeyBXCDYZIJJZBISB-UHFFFAOYSA-N
XLogP2.30
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bis(2-phenylethyl)guanidine
CID 111022877
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027913
2-[2-(ethylsulfonylamino)ethyl]-1-(2-phenylethyl)guanidine
CID 111062557
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111066358
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide (CID 111811525) is 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide is CC(C)(C)S(=O)CC/N=C(\N)NCCc1ccccc1.I.
What is the InChIKey of 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is BXCDYZIJJZBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.HI/c1-15(2,3)20(19)12-11-18-14(16)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 423.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111811525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).