1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine

C17H28N4O4S — CID 111140309

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O4S/c1-13-3-4-16(25-13)15(21-6-8-24-9-7-21)11-19-17(18-2)20-14-5-10-26(22,23)12-14/h3-4,14-15H,5-12H2,1-2H3,(H2,18,19,20)
InChIKeyBOHYJZBYOOBSSD-UHFFFAOYSA-N
MW384.50 g/mol
LogP0.31
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111140309) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111140309
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O4S/c1-13-3-4-16(25-13)15(21-6-8-24-9-7-21)11-19-17(18-2)20-14-5-10-26(22,23)12-14/h3-4,14-15H,5-12H2,1-2H3,(H2,18,19,20)
InChIKeyBOHYJZBYOOBSSD-UHFFFAOYSA-N
XLogP0.31
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111141085
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142580
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140835
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111141437
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111912989
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
N-tert-butyl-2-[[N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385675
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111575342

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111140309) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is C/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is BOHYJZBYOOBSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-13-3-4-16(25-13)15(21-6-8-24-9-7-21)11-19-17(18-2)20-14-5-10-26(22,23)12-14/h3-4,14-15H,5-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111140309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).