1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C17H17F3N4OS2 — CID 111615547

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESFC(F)(F)c1csc(CN/C(=N/Cc2cccs2)NCCc2ccco2)n1
InChIInChI=1S/C17H17F3N4OS2/c18-17(19,20)14-11-27-15(24-14)10-23-16(22-9-13-4-2-8-26-13)21-6-5-12-3-1-7-25-12/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23)
InChIKeyPZYCFJHOGOFMEN-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.29
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615547) has the molecular formula C17H17F3N4OS2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615547
Molecular FormulaC17H17F3N4OS2
Molecular Weight414.48 g/mol
Exact Mass414.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESFC(F)(F)c1csc(CN/C(=N/Cc2cccs2)NCCc2ccco2)n1
InChIInChI=1S/C17H17F3N4OS2/c18-17(19,20)14-11-27-15(24-14)10-23-16(22-9-13-4-2-8-26-13)21-6-5-12-3-1-7-25-12/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23)
InChIKeyPZYCFJHOGOFMEN-UHFFFAOYSA-N
XLogP4.29
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687871
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
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111516762
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
CID 110060128
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111354802
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111181726
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110060083
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494052

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615547) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is FC(F)(F)c1csc(CN/C(=N/Cc2cccs2)NCCc2ccco2)n1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is PZYCFJHOGOFMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS2/c18-17(19,20)14-11-27-15(24-14)10-23-16(22-9-13-4-2-8-26-13)21-6-5-12-3-1-7-25-12/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 414.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).