1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C17H22IN3O2S — CID 111045047

IUPAC1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1C.I
InChIInChI=1S/C17H21N3O2S.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(9-6-14)23(3,21)22;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyOFBOVNYYHQHUIC-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045047) has the molecular formula C17H22IN3O2S and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111045047
Molecular FormulaC17H22IN3O2S
Molecular Weight459.35 g/mol
Exact Mass459.05
IUPAC Name1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1C.I
InChIInChI=1S/C17H21N3O2S.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(9-6-14)23(3,21)22;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyOFBOVNYYHQHUIC-UHFFFAOYSA-N
XLogP3.25
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.25
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

1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120913413
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120581748
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 120581749
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111045047) is 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OFBOVNYYHQHUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(9-6-14)23(3,21)22;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).