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

C19H28N4O3S2 — CID 109456774

IUPAC3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O3S2/c1-15(26-4)18-22-16(14-27-18)13-23(3)19(20-2)21-11-8-12-28(24,25)17-9-6-5-7-10-17/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21)
InChIKeyXLABGVUHAZBTSX-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.72
Rot. Bonds9

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

3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456774) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456774
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O3S2/c1-15(26-4)18-22-16(14-27-18)13-23(3)19(20-2)21-11-8-12-28(24,25)17-9-6-5-7-10-17/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21)
InChIKeyXLABGVUHAZBTSX-UHFFFAOYSA-N
XLogP2.72
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenyl)sulfonylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454538
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456358
3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455322
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456765

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456774) is 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCCCS(=O)(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is XLABGVUHAZBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-15(26-4)18-22-16(14-27-18)13-23(3)19(20-2)21-11-8-12-28(24,25)17-9-6-5-7-10-17/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 424.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).