1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C21H30IN3OS — CID 111761608

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H29N3OS.HI/c1-18(13-14-19-9-5-3-6-10-19)24-21(22-2)23-15-16-26(25)17-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSHGJVVVKGEBJD-UHFFFAOYSA-N
MW499.46 g/mol
LogP3.74
Rot. Bonds9

About 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111761608) has the molecular formula C21H30IN3OS and a molecular weight of 499.46 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111761608
Molecular FormulaC21H30IN3OS
Molecular Weight499.46 g/mol
Exact Mass499.12
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H29N3OS.HI/c1-18(13-14-19-9-5-3-6-10-19)24-21(22-2)23-15-16-26(25)17-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSHGJVVVKGEBJD-UHFFFAOYSA-N
XLogP3.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.74
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-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766958
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111172740
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111761608) is 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCS(=O)Cc1ccccc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is CSHGJVVVKGEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.HI/c1-18(13-14-19-9-5-3-6-10-19)24-21(22-2)23-15-16-26(25)17-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 499.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111761608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).