1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C16H28IN3O3S — CID 111343786

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCCSC.I
InChIInChI=1S/C16H27N3O3S.HI/c1-6-17-16(18-7-8-23-5)19-11-13-14(21-3)9-12(20-2)10-15(13)22-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAKWODLQKAUXHZ-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.75
Rot. Bonds9

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111343786) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111343786
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCCSC.I
InChIInChI=1S/C16H27N3O3S.HI/c1-6-17-16(18-7-8-23-5)19-11-13-14(21-3)9-12(20-2)10-15(13)22-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAKWODLQKAUXHZ-UHFFFAOYSA-N
XLogP2.75
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.75
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-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111240890
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344902
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111415140
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346117
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
1-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344398
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111524987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111343786) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCCSC.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QAKWODLQKAUXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-6-17-16(18-7-8-23-5)19-11-13-14(21-3)9-12(20-2)10-15(13)22-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111343786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).