3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C19H28N4O2S2 — CID 109456358

IUPAC3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O2S2/c1-15(25-4)18-22-17(13-26-18)12-23(3)19(20-2)21-10-11-27(24)14-16-8-6-5-7-9-16/h5-9,13,15H,10-12,14H2,1-4H3,(H,20,21)
InChIKeyQIZMWMKVHQBNTJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.81
Rot. Bonds9

About 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456358) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456358
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O2S2/c1-15(25-4)18-22-17(13-26-18)12-23(3)19(20-2)21-10-11-27(24)14-16-8-6-5-7-9-16/h5-9,13,15H,10-12,14H2,1-4H3,(H,20,21)
InChIKeyQIZMWMKVHQBNTJ-UHFFFAOYSA-N
XLogP2.81
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
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

N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456734
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109455970
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456774
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-[2-(2-fluorophenyl)sulfonylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454538
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457059
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456358) is 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCCS(=O)Cc1ccccc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is QIZMWMKVHQBNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-15(25-4)18-22-17(13-26-18)12-23(3)19(20-2)21-10-11-27(24)14-16-8-6-5-7-9-16/h5-9,13,15H,10-12,14H2,1-4H3,(H,20,21).
What are the key properties of 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 408.59 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).