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

C21H29N3O3S — CID 111375784

IUPAC2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCSc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29N3O3S/c1-15-6-8-17(9-7-15)28-11-10-23-21(22-2)24-14-16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24)
InChIKeyOHYVFGAVDZJUEF-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.48
Rot. Bonds9

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

2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111375784) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111375784
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCSc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29N3O3S/c1-15-6-8-17(9-7-15)28-11-10-23-21(22-2)24-14-16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24)
InChIKeyOHYVFGAVDZJUEF-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.48
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-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376896
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377997
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376633
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111375784) is 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCSc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is OHYVFGAVDZJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15-6-8-17(9-7-15)28-11-10-23-21(22-2)24-14-16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 403.55 g/mol, XLogP of 3.48, 9 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)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111375784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).