1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine

C21H34N4OS2 — CID 111677656

IUPAC1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H34N4OS2/c1-3-22-20(23-15-18(2)28-19-7-5-4-6-8-19)24-16-21(9-14-27-17-21)25-10-12-26-13-11-25/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24)
InChIKeyMZOINPSKACHVAU-UHFFFAOYSA-N
MW422.66 g/mol
LogP2.93
Rot. Bonds8

About 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine

1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677656) has the molecular formula C21H34N4OS2 and a molecular weight of 422.66 g/mol. Its IUPAC name is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677656
Molecular FormulaC21H34N4OS2
Molecular Weight422.66 g/mol
Exact Mass422.22
IUPAC Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H34N4OS2/c1-3-22-20(23-15-18(2)28-19-7-5-4-6-8-19)24-16-21(9-14-27-17-21)25-10-12-26-13-11-25/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24)
InChIKeyMZOINPSKACHVAU-UHFFFAOYSA-N
XLogP2.93
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 52.93
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-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702965
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111680162
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111702623
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111949948
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677656) is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is MZOINPSKACHVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS2/c1-3-22-20(23-15-18(2)28-19-7-5-4-6-8-19)24-16-21(9-14-27-17-21)25-10-12-26-13-11-25/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 422.66 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).