1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C14H18F3N5O2S3 — CID 111688434

IUPAC1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H18F3N5O2S3/c1-2-19-13(21-7-9-3-4-12(26-9)27(18,23)24)20-6-5-11-22-10(8-25-11)14(15,16)17/h3-4,8H,2,5-7H2,1H3,(H2,18,23,24)(H2,19,20,21)
InChIKeyOWTQOAHVYCBYJE-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.17
Rot. Bonds7

About 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111688434) has the molecular formula C14H18F3N5O2S3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111688434
Molecular FormulaC14H18F3N5O2S3
Molecular Weight441.53 g/mol
Exact Mass441.06
IUPAC Name1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H18F3N5O2S3/c1-2-19-13(21-7-9-3-4-12(26-9)27(18,23)24)20-6-5-11-22-10(8-25-11)14(15,16)17/h3-4,8H,2,5-7H2,1H3,(H2,18,23,24)(H2,19,20,21)
InChIKeyOWTQOAHVYCBYJE-UHFFFAOYSA-N
XLogP2.17
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689953
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617275
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687736
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688886
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689174
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689949
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111688434) is 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is OWTQOAHVYCBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2S3/c1-2-19-13(21-7-9-3-4-12(26-9)27(18,23)24)20-6-5-11-22-10(8-25-11)14(15,16)17/h3-4,8H,2,5-7H2,1H3,(H2,18,23,24)(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 441.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111688434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).