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

C15H23N3O2S — CID 111089530

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(N)=N/Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-4-8-21-9-7-17-15(16)18-11-12-5-6-13(19-2)14(10-12)20-3/h4-6,10H,1,7-9,11H2,2-3H3,(H3,16,17,18)
InChIKeyRVPOOZLKHSYHFV-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.03
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111089530) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111089530
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(N)=N/Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-4-8-21-9-7-17-15(16)18-11-12-5-6-13(19-2)14(10-12)20-3/h4-6,10H,1,7-9,11H2,2-3H3,(H3,16,17,18)
InChIKeyRVPOOZLKHSYHFV-UHFFFAOYSA-N
XLogP2.03
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 111032661
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111241162
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111063780
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111814855

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine (CID 111089530) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(N)=N/Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is RVPOOZLKHSYHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-8-21-9-7-17-15(16)18-11-12-5-6-13(19-2)14(10-12)20-3/h4-6,10H,1,7-9,11H2,2-3H3,(H3,16,17,18).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 309.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111089530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).