2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide

C20H28IN3O2S — CID 111032661

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCSCc2ccc(C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O2S.HI/c1-15-4-6-16(7-5-15)14-26-11-10-22-20(21)23-13-17-8-9-18(24-2)19(12-17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H3,21,22,23);1H
InChIKeyJCWGBGIVJZMMLU-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.97
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide (PubChem CID 111032661) has the molecular formula C20H28IN3O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
PubChem CID111032661
Molecular FormulaC20H28IN3O2S
Molecular Weight501.43 g/mol
Exact Mass501.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCSCc2ccc(C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O2S.HI/c1-15-4-6-16(7-5-15)14-26-11-10-22-20(21)23-13-17-8-9-18(24-2)19(12-17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H3,21,22,23);1H
InChIKeyJCWGBGIVJZMMLU-UHFFFAOYSA-N
XLogP3.97
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.97
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': 'iodine', '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-prop-2-enylsulfanylethyl)guanidine
CID 111089530
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
1-(3,4-dimethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 111032652
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 99955364
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111814855
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide (CID 111032661) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCSCc2ccc(C)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide?
The InChIKey is JCWGBGIVJZMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.HI/c1-15-4-6-16(7-5-15)14-26-11-10-22-20(21)23-13-17-8-9-18(24-2)19(12-17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 3.97, 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-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111032661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).