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

C16H28F3IN4O2S2 — CID 109472512

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C16H27F3N4O2S2.HI/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-7-8-14(26-13)27(24,25)23(5-2)6-3;/h7-8H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyKCRHKXSTNAMGCI-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.45
Rot. Bonds10

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

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472512) has the molecular formula C16H28F3IN4O2S2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472512
Molecular FormulaC16H28F3IN4O2S2
Molecular Weight556.46 g/mol
Exact Mass556.07
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C16H27F3N4O2S2.HI/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-7-8-14(26-13)27(24,25)23(5-2)6-3;/h7-8H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyKCRHKXSTNAMGCI-UHFFFAOYSA-N
XLogP3.45
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.45
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]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472512) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is KCRHKXSTNAMGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2S2.HI/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-7-8-14(26-13)27(24,25)23(5-2)6-3;/h7-8H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.45, 10 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]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).