1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C14H23N3O2S — CID 111345091

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccc(OC)cc1OC
InChIInChI=1S/C14H23N3O2S/c1-15-14(16-7-8-20-4)17-10-11-5-6-12(18-2)9-13(11)19-3/h5-6,9H,7-8,10H2,1-4H3,(H2,15,16,17)
InChIKeyFCINMGHWAADEBK-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.73
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345091) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345091
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccc(OC)cc1OC
InChIInChI=1S/C14H23N3O2S/c1-15-14(16-7-8-20-4)17-10-11-5-6-12(18-2)9-13(11)19-3/h5-6,9H,7-8,10H2,1-4H3,(H2,15,16,17)
InChIKeyFCINMGHWAADEBK-UHFFFAOYSA-N
XLogP1.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345117
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640740
1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573500
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111345091) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is FCINMGHWAADEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-15-14(16-7-8-20-4)17-10-11-5-6-12(18-2)9-13(11)19-3/h5-6,9H,7-8,10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 297.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).