2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H31N3O3S — CID 111376896

IUPAC2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCSCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H31N3O3S/c1-16-6-8-17(9-7-16)15-29-11-10-24-22(23-2)25-14-18-12-19(26-3)21(28-5)20(13-18)27-4/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyXSTSIHDLLKABQA-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.62
Rot. Bonds10

About 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376896) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376896
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCSCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H31N3O3S/c1-16-6-8-17(9-7-16)15-29-11-10-24-22(23-2)25-14-18-12-19(26-3)21(28-5)20(13-18)27-4/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyXSTSIHDLLKABQA-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.62
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-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111375784
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-(2-methoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 110941896
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377997
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
CID 111226066
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376896) is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCSCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is XSTSIHDLLKABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-6-8-17(9-7-16)15-29-11-10-24-22(23-2)25-14-18-12-19(26-3)21(28-5)20(13-18)27-4/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 417.58 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).