1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H26F3IN4O2S2 — CID 109471362

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCC(F)(F)F)s1.I
InChIInChI=1S/C15H25F3N4O2S2.HI/c1-4-22(5-2)26(23,24)13-7-6-12(25-13)8-10-20-14(19-3)21-11-9-15(16,17)18;/h6-7H,4-5,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyBXWRAZKDLWTCKL-UHFFFAOYSA-N
MW542.43 g/mol
LogP3.06
Rot. Bonds9

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471362) has the molecular formula C15H26F3IN4O2S2 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471362
Molecular FormulaC15H26F3IN4O2S2
Molecular Weight542.43 g/mol
Exact Mass542.05
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCC(F)(F)F)s1.I
InChIInChI=1S/C15H25F3N4O2S2.HI/c1-4-22(5-2)26(23,24)13-7-6-12(25-13)8-10-20-14(19-3)21-11-9-15(16,17)18;/h6-7H,4-5,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyBXWRAZKDLWTCKL-UHFFFAOYSA-N
XLogP3.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471362) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCC(F)(F)F)s1.I.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BXWRAZKDLWTCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2S2.HI/c1-4-22(5-2)26(23,24)13-7-6-12(25-13)8-10-20-14(19-3)21-11-9-15(16,17)18;/h6-7H,4-5,8-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).