3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C16H29IN4OS2 — CID 109455233

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C16H28N4OS2.HI/c1-6-9-22-10-8-18-16(17-7-2)20(4)11-14-12-23-15(19-14)13(3)21-5;/h6,12-13H,1,7-11H2,2-5H3,(H,17,18);1H
InChIKeyCPLNOLXDKXFHIQ-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.79
Rot. Bonds10

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 109455233) has the molecular formula C16H29IN4OS2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID109455233
Molecular FormulaC16H29IN4OS2
Molecular Weight484.47 g/mol
Exact Mass484.08
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C16H28N4OS2.HI/c1-6-9-22-10-8-18-16(17-7-2)20(4)11-14-12-23-15(19-14)13(3)21-5;/h6,12-13H,1,7-11H2,2-5H3,(H,17,18);1H
InChIKeyCPLNOLXDKXFHIQ-UHFFFAOYSA-N
XLogP3.79
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109456881
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109455615
2-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457083
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109455842
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456566
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 109455233) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCC/N=C(\NCC)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is CPLNOLXDKXFHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS2.HI/c1-6-9-22-10-8-18-16(17-7-2)20(4)11-14-12-23-15(19-14)13(3)21-5;/h6,12-13H,1,7-11H2,2-5H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 484.47 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109455233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).