1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H20F3IN4O2S2 — CID 111420138

IUPAC1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C16H19F3N4O2S2.HI/c1-2-21-15(23-10-13-7-8-14(26-13)27(20,24)25)22-9-11-3-5-12(6-4-11)16(17,18)19;/h3-8H,2,9-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyHMIVAJRICVPOLJ-UHFFFAOYSA-N
MW548.39 g/mol
LogP3.29
Rot. Bonds6

About 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420138) has the molecular formula C16H20F3IN4O2S2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420138
Molecular FormulaC16H20F3IN4O2S2
Molecular Weight548.39 g/mol
Exact Mass548.00
IUPAC Name1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C16H19F3N4O2S2.HI/c1-2-21-15(23-10-13-7-8-14(26-13)27(20,24)25)22-9-11-3-5-12(6-4-11)16(17,18)19;/h3-8H,2,9-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyHMIVAJRICVPOLJ-UHFFFAOYSA-N
XLogP3.29
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111846498
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111889320
2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295244
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111635517
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264558
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111954899
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181897
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111777062

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420138) is 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HMIVAJRICVPOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S2.HI/c1-2-21-15(23-10-13-7-8-14(26-13)27(20,24)25)22-9-11-3-5-12(6-4-11)16(17,18)19;/h3-8H,2,9-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).