1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN3O2S — CID 120913413

IUPAC1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1C.I
InChIInChI=1S/C18H20F3N3O2S.HI/c1-11-4-5-15(6-12(11)2)24-17(22)23-10-13-7-14(18(19,20)21)9-16(8-13)27(3,25)26;/h4-9H,10H2,1-3H3,(H3,22,23,24);1H
InChIKeyFXCRWLXQCYHCAK-UHFFFAOYSA-N
MW527.35 g/mol
LogP4.27
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 120913413) has the molecular formula C18H21F3IN3O2S and a molecular weight of 527.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID120913413
Molecular FormulaC18H21F3IN3O2S
Molecular Weight527.35 g/mol
Exact Mass527.04
IUPAC Name1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1C.I
InChIInChI=1S/C18H20F3N3O2S.HI/c1-11-4-5-15(6-12(11)2)24-17(22)23-10-13-7-14(18(19,20)21)9-16(8-13)27(3,25)26;/h4-9H,10H2,1-3H3,(H3,22,23,24);1H
InChIKeyFXCRWLXQCYHCAK-UHFFFAOYSA-N
XLogP4.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 54.27
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-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120581748
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 120581749
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097136
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 120913413) is 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FXCRWLXQCYHCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S.HI/c1-11-4-5-15(6-12(11)2)24-17(22)23-10-13-7-14(18(19,20)21)9-16(8-13)27(3,25)26;/h4-9H,10H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.35 g/mol, XLogP of 4.27, 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-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120913413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).