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

C16H28N4O3S2 — CID 111897369

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccc(C)s1
InChIInChI=1S/C16H28N4O3S2/c1-12-10-20(11-13(2)23-12)25(21,22)8-7-18-16(17-4)19-9-15-6-5-14(3)24-15/h5-6,12-13H,7-11H2,1-4H3,(H2,17,18,19)
InChIKeyBABYZTHDBRUTSP-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.16
Rot. Bonds6

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

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111897369) has the molecular formula C16H28N4O3S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111897369
Molecular FormulaC16H28N4O3S2
Molecular Weight388.56 g/mol
Exact Mass388.16
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccc(C)s1
InChIInChI=1S/C16H28N4O3S2/c1-12-10-20(11-13(2)23-12)25(21,22)8-7-18-16(17-4)19-9-15-6-5-14(3)24-15/h5-6,12-13H,7-11H2,1-4H3,(H2,17,18,19)
InChIKeyBABYZTHDBRUTSP-UHFFFAOYSA-N
XLogP1.16
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.16
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]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898139
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360860
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977531
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-5-methylthiophene-2-carboxamide
CID 51728926
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181023
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899133
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343423
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899132
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111890428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111897369) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccc(C)s1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is BABYZTHDBRUTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S2/c1-12-10-20(11-13(2)23-12)25(21,22)8-7-18-16(17-4)19-9-15-6-5-14(3)24-15/h5-6,12-13H,7-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 1.16, 6 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]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111897369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).