2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C17H29N3O3S — CID 111626982

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H29N3O3S/c1-18-17(19-8-6-7-9-24-5)20-12-13-10-15(22-3)16(23-4)11-14(13)21-2/h10-11H,6-9,12H2,1-5H3,(H2,18,19,20)
InChIKeyKPPAGWMMDFVGBU-UHFFFAOYSA-N
MW355.50 g/mol
LogP2.52
Rot. Bonds10

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111626982) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111626982
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H29N3O3S/c1-18-17(19-8-6-7-9-24-5)20-12-13-10-15(22-3)16(23-4)11-14(13)21-2/h10-11H,6-9,12H2,1-5H3,(H2,18,19,20)
InChIKeyKPPAGWMMDFVGBU-UHFFFAOYSA-N
XLogP2.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.52
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'}

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Related Compounds

2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111345096
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691178
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368337
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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111278156
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111626982) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCCCSC)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is KPPAGWMMDFVGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-18-17(19-8-6-7-9-24-5)20-12-13-10-15(22-3)16(23-4)11-14(13)21-2/h10-11H,6-9,12H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 355.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).