1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

C18H23N3OS — CID 111181857

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1ccc(SC)cc1
InChIInChI=1S/C18H23N3OS/c1-19-18(20-12-14-4-8-16(22-2)9-5-14)21-13-15-6-10-17(23-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyHTJOZVWLAHSOEK-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.28
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111181857) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111181857
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1ccc(SC)cc1
InChIInChI=1S/C18H23N3OS/c1-19-18(20-12-14-4-8-16(22-2)9-5-14)21-13-15-6-10-17(23-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyHTJOZVWLAHSOEK-UHFFFAOYSA-N
XLogP3.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 109387253
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471628
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-(2-cyclopropylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111604779
1-[2-(dimethylamino)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111183260

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111181857) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(OC)cc1)NCc1ccc(SC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is HTJOZVWLAHSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-19-18(20-12-14-4-8-16(22-2)9-5-14)21-13-15-6-10-17(23-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 329.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).