1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C21H27N3O2S — CID 111982921

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-3-14-26-20-12-8-7-11-19(20)16-24-21(22-2)23-13-15-27(25)17-18-9-5-4-6-10-18/h3-12H,1,13-17H2,2H3,(H2,22,23,24)
InChIKeyDENIARCWYXVCAL-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.87
Rot. Bonds10

About 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111982921) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111982921
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-3-14-26-20-12-8-7-11-19(20)16-24-21(22-2)23-13-15-27(25)17-18-9-5-4-6-10-18/h3-12H,1,13-17H2,2H3,(H2,22,23,24)
InChIKeyDENIARCWYXVCAL-UHFFFAOYSA-N
XLogP2.87
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.87
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
N-[4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556891

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111982921) is 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is DENIARCWYXVCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-14-26-20-12-8-7-11-19(20)16-24-21(22-2)23-13-15-27(25)17-18-9-5-4-6-10-18/h3-12H,1,13-17H2,2H3,(H2,22,23,24).
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 385.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111982921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).