1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide

C16H20IN3O2S — CID 111859704

IUPAC1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccc(S(C)=O)cc1.I
InChIInChI=1S/C16H19N3O2S.HI/c1-21-15-6-4-3-5-14(15)19-16(17)18-11-12-7-9-13(10-8-12)22(2)20;/h3-10H,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyDRUSKCQRNWBMFI-UHFFFAOYSA-N
MW445.33 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide

1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111859704) has the molecular formula C16H20IN3O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
PubChem CID111859704
Molecular FormulaC16H20IN3O2S
Molecular Weight445.33 g/mol
Exact Mass445.03
IUPAC Name1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccc(S(C)=O)cc1.I
InChIInChI=1S/C16H19N3O2S.HI/c1-21-15-6-4-3-5-14(15)19-16(17)18-11-12-7-9-13(10-8-12)22(2)20;/h3-10H,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyDRUSKCQRNWBMFI-UHFFFAOYSA-N
XLogP2.98
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034020
ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111078207
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
1-(2-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072419
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide (CID 111859704) is 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1ccc(S(C)=O)cc1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DRUSKCQRNWBMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.HI/c1-21-15-6-4-3-5-14(15)19-16(17)18-11-12-7-9-13(10-8-12)22(2)20;/h3-10H,11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 445.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111859704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).