1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H22FIN4O2S2 — CID 111875966

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.I
InChIInChI=1S/C16H21FN4O2S2.HI/c1-18-16(19-10-12-5-4-6-13(17)9-12)20-11-14-7-8-15(24-14)25(22,23)21(2)3;/h4-9H,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyXJCHYAUYPMXNCX-UHFFFAOYSA-N
MW512.41 g/mol
LogP2.62
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111875966) has the molecular formula C16H22FIN4O2S2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111875966
Molecular FormulaC16H22FIN4O2S2
Molecular Weight512.41 g/mol
Exact Mass512.02
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.I
InChIInChI=1S/C16H21FN4O2S2.HI/c1-18-16(19-10-12-5-4-6-13(17)9-12)20-11-14-7-8-15(24-14)25(22,23)21(2)3;/h4-9H,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyXJCHYAUYPMXNCX-UHFFFAOYSA-N
XLogP2.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232739
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268085
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853283
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625250
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244881
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875839
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393866
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394918
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111875966) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.I.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XJCHYAUYPMXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S2.HI/c1-18-16(19-10-12-5-4-6-13(17)9-12)20-11-14-7-8-15(24-14)25(22,23)21(2)3;/h4-9H,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111875966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).