2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C15H26IN3O3S — CID 111345096

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C15H25N3O3S.HI/c1-16-15(17-6-7-22-5)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2;/h8-9H,6-7,10H2,1-5H3,(H2,16,17,18);1H
InChIKeyDQAGINSVCOYZAF-UHFFFAOYSA-N
MW455.36 g/mol
LogP2.36
Rot. Bonds8

About 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111345096) has the molecular formula C15H26IN3O3S and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111345096
Molecular FormulaC15H26IN3O3S
Molecular Weight455.36 g/mol
Exact Mass455.07
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C15H25N3O3S.HI/c1-16-15(17-6-7-22-5)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2;/h8-9H,6-7,10H2,1-5H3,(H2,16,17,18);1H
InChIKeyDQAGINSVCOYZAF-UHFFFAOYSA-N
XLogP2.36
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.36
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

2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111247024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111345096) is 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCSC)NCc1cc(OC)c(OC)cc1OC.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DQAGINSVCOYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S.HI/c1-16-15(17-6-7-22-5)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2;/h8-9H,6-7,10H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 455.36 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).