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

C19H27FN4O2S2 — CID 111625250

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H27FN4O2S2/c1-19(2,14-7-6-8-15(20)11-14)13-23-18(21-3)22-12-16-9-10-17(27-16)28(25,26)24(4)5/h6-11H,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyHBTBSLWSRKYLLP-UHFFFAOYSA-N
MW426.58 g/mol
LogP2.78
Rot. Bonds7

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

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111625250) has the molecular formula C19H27FN4O2S2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID111625250
Molecular FormulaC19H27FN4O2S2
Molecular Weight426.58 g/mol
Exact Mass426.16
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H27FN4O2S2/c1-19(2,14-7-6-8-15(20)11-14)13-23-18(21-3)22-12-16-9-10-17(27-16)28(25,26)24(4)5/h6-11H,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyHBTBSLWSRKYLLP-UHFFFAOYSA-N
XLogP2.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.78
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'}

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Related Compounds

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875966
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
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-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232739
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853283
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244881

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine (CID 111625250) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is HBTBSLWSRKYLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S2/c1-19(2,14-7-6-8-15(20)11-14)13-23-18(21-3)22-12-16-9-10-17(27-16)28(25,26)24(4)5/h6-11H,12-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 426.58 g/mol, XLogP of 2.78, 7 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-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111625250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).