1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

C20H27N3O4S — CID 111761191

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O4S/c1-21-20(22-10-11-28(24)14-15-8-6-5-7-9-15)23-16-12-17(25-2)19(27-4)18(13-16)26-3/h5-9,12-13H,10-11,14H2,1-4H3,(H2,21,22,23)
InChIKeyHRIPTHJDZPEJRQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.65
Rot. Bonds9

About 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111761191) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111761191
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O4S/c1-21-20(22-10-11-28(24)14-15-8-6-5-7-9-15)23-16-12-17(25-2)19(27-4)18(13-16)26-3/h5-9,12-13H,10-11,14H2,1-4H3,(H2,21,22,23)
InChIKeyHRIPTHJDZPEJRQ-UHFFFAOYSA-N
XLogP2.65
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111781146
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982921
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766958
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]acetamide
CID 111146228
1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111768353
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
CID 111146206

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111761191) is 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCCS(=O)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is HRIPTHJDZPEJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-21-20(22-10-11-28(24)14-15-8-6-5-7-9-15)23-16-12-17(25-2)19(27-4)18(13-16)26-3/h5-9,12-13H,10-11,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 405.52 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111761191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).