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

C13H22IN3O2S — CID 111030379

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCSC)cc1OC.I
InChIInChI=1S/C13H21N3O2S.HI/c1-17-11-5-4-10(8-12(11)18-2)9-16-13(14)15-6-7-19-3;/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyHDAHAJRDOBNIPW-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.09
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111030379) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111030379
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCSC)cc1OC.I
InChIInChI=1S/C13H21N3O2S.HI/c1-17-11-5-4-10(8-12(11)18-2)9-16-13(14)15-6-7-19-3;/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyHDAHAJRDOBNIPW-UHFFFAOYSA-N
XLogP2.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.09
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-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 111032661
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
CID 111089530
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111814855
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
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
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111030379) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCSC)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HDAHAJRDOBNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-17-11-5-4-10(8-12(11)18-2)9-16-13(14)15-6-7-19-3;/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 2.09, 7 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-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111030379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).