1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C15H31IN4O2S — CID 110939275

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCOC.I
InChIInChI=1S/C15H30N4O2S.HI/c1-3-16-14(17-5-8-20-2)18-12-15(4-11-22-13-15)19-6-9-21-10-7-19;/h3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyMNOVLWVKXPGFCX-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.01
Rot. Bonds7

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

1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110939275) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID110939275
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCOC.I
InChIInChI=1S/C15H30N4O2S.HI/c1-3-16-14(17-5-8-20-2)18-12-15(4-11-22-13-15)19-6-9-21-10-7-19;/h3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyMNOVLWVKXPGFCX-UHFFFAOYSA-N
XLogP1.01
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927900
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109460653
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702965
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111680162

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 110939275) is 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MNOVLWVKXPGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-3-16-14(17-5-8-20-2)18-12-15(4-11-22-13-15)19-6-9-21-10-7-19;/h3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110939275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).