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

C17H34N4OS2 — CID 111611026

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C17H34N4OS2/c1-5-18-15(19-12-16(2,3)23-4)20-13-17(6-11-24-14-17)21-7-9-22-10-8-21/h5-14H2,1-4H3,(H2,18,19,20)
InChIKeyLBINVOAEFXSRHI-UHFFFAOYSA-N
MW374.62 g/mol
LogP1.89
Rot. Bonds7

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

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111611026) has the molecular formula C17H34N4OS2 and a molecular weight of 374.62 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111611026
Molecular FormulaC17H34N4OS2
Molecular Weight374.62 g/mol
Exact Mass374.22
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C17H34N4OS2/c1-5-18-15(19-12-16(2,3)23-4)20-13-17(6-11-24-14-17)21-7-9-22-10-8-21/h5-14H2,1-4H3,(H2,18,19,20)
InChIKeyLBINVOAEFXSRHI-UHFFFAOYSA-N
XLogP1.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 51.89
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-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111315695
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111672994
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111889355
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111889354
1-ethyl-2-(furan-2-ylmethyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110937224
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111864919

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111611026) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is CCN/C(=N\CC(C)(C)SC)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is LBINVOAEFXSRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4OS2/c1-5-18-15(19-12-16(2,3)23-4)20-13-17(6-11-24-14-17)21-7-9-22-10-8-21/h5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 374.62 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111611026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).