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

C18H30N4O3S2 — CID 111966065

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N4O3S2/c1-3-19-18(21-15-6-11-27(23,24)13-15)20-12-16(17-5-4-14(2)26-17)22-7-9-25-10-8-22/h4-5,15-16H,3,6-13H2,1-2H3,(H2,19,20,21)
InChIKeyVEVSYGZNDNTJGU-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.17
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111966065) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111966065
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N4O3S2/c1-3-19-18(21-15-6-11-27(23,24)13-15)20-12-16(17-5-4-14(2)26-17)22-7-9-25-10-8-22/h4-5,15-16H,3,6-13H2,1-2H3,(H2,19,20,21)
InChIKeyVEVSYGZNDNTJGU-UHFFFAOYSA-N
XLogP1.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.17
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-cyclohexyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965913
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142797
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111142968
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
1-butyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966077
1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111966056
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966480
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110989433

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111966065) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is VEVSYGZNDNTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-3-19-18(21-15-6-11-27(23,24)13-15)20-12-16(17-5-4-14(2)26-17)22-7-9-25-10-8-22/h4-5,15-16H,3,6-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 414.60 g/mol, XLogP of 1.17, 6 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)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111966065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).