1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

C17H30IN3OS — CID 111345758

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCc1ccccc1)NCCSC.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-17(20-12-15-22-2)19-11-7-13-21-14-10-16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyXHFOSAWFJNXRRW-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.17
Rot. Bonds11

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111345758) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111345758
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCc1ccccc1)NCCSC.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-17(20-12-15-22-2)19-11-7-13-21-14-10-16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyXHFOSAWFJNXRRW-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884522
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785366
1-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111607438
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (CID 111345758) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCc1ccccc1)NCCSC.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is XHFOSAWFJNXRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-3-18-17(20-12-15-22-2)19-11-7-13-21-14-10-16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111345758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).