1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C17H30N4O3S2 — CID 111898139

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCS(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C17H30N4O3S2/c1-5-18-17(20-10-16-7-6-15(4)25-16)19-8-9-26(22,23)21-11-13(2)24-14(3)12-21/h6-7,13-14H,5,8-12H2,1-4H3,(H2,18,19,20)
InChIKeyLBLFLKPHPBUBSM-UHFFFAOYSA-N
MW402.59 g/mol
LogP1.55
Rot. Bonds7

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898139) has the molecular formula C17H30N4O3S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898139
Molecular FormulaC17H30N4O3S2
Molecular Weight402.59 g/mol
Exact Mass402.18
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCS(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C17H30N4O3S2/c1-5-18-17(20-10-16-7-6-15(4)25-16)19-8-9-26(22,23)21-11-13(2)24-14(3)12-21/h6-7,13-14H,5,8-12H2,1-4H3,(H2,18,19,20)
InChIKeyLBLFLKPHPBUBSM-UHFFFAOYSA-N
XLogP1.55
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 51.55
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-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111847278
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876734
2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898358
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-5-methylthiophene-2-carboxamide
CID 51728926
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229408

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898139) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCS(=O)(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is LBLFLKPHPBUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S2/c1-5-18-17(20-10-16-7-6-15(4)25-16)19-8-9-26(22,23)21-11-13(2)24-14(3)12-21/h6-7,13-14H,5,8-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 402.59 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).