2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine

C18H23N3O3S — CID 111807830

IUPAC2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCS(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H23N3O3S/c1-23-15-8-9-17(24-2)16(12-15)21-18(19)20-10-11-25(22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H3,19,20,21)
InChIKeyWWBLATOGAJFUSK-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.38
Rot. Bonds8

About 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine

2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111807830) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111807830
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCS(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H23N3O3S/c1-23-15-8-9-17(24-2)16(12-15)21-18(19)20-10-11-25(22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H3,19,20,21)
InChIKeyWWBLATOGAJFUSK-UHFFFAOYSA-N
XLogP2.38
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843
1-(2,5-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine
CID 111029946
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
CID 111821982
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine (CID 111807830) is 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CCS(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is WWBLATOGAJFUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-23-15-8-9-17(24-2)16(12-15)21-18(19)20-10-11-25(22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine?
2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 361.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111807830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).