1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H28IN3OS — CID 111224638

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCOCC.I
InChIInChI=1S/C15H27N3OS.HI/c1-4-13-8-9-14(20-13)12-18-15(16-5-2)17-10-7-11-19-6-3;/h8-9H,4-7,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyJUHJVWTXCGTYOK-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.41
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111224638) has the molecular formula C15H28IN3OS and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111224638
Molecular FormulaC15H28IN3OS
Molecular Weight425.38 g/mol
Exact Mass425.10
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCOCC.I
InChIInChI=1S/C15H27N3OS.HI/c1-4-13-8-9-14(20-13)12-18-15(16-5-2)17-10-7-11-19-6-3;/h8-9H,4-7,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyJUHJVWTXCGTYOK-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.41
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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111224638) is 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JUHJVWTXCGTYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS.HI/c1-4-13-8-9-14(20-13)12-18-15(16-5-2)17-10-7-11-19-6-3;/h8-9H,4-7,10-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 425.38 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111224638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).