1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C19H25F3IN3OS — CID 110054159

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESFC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I
InChIInChI=1S/C19H24F3N3OS.HI/c20-19(21,22)14-4-1-5-15(12-14)25-18(24-13-17-7-3-11-27-17)23-9-8-16-6-2-10-26-16;/h2-3,6-7,10-11,14-15H,1,4-5,8-9,12-13H2,(H2,23,24,25);1H
InChIKeyFZGMLJRYRKVCPX-UHFFFAOYSA-N
MW527.39 g/mol
LogP5.36
Rot. Bonds6

About 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 110054159) has the molecular formula C19H25F3IN3OS and a molecular weight of 527.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID110054159
Molecular FormulaC19H25F3IN3OS
Molecular Weight527.39 g/mol
Exact Mass527.07
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESFC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I
InChIInChI=1S/C19H24F3N3OS.HI/c20-19(21,22)14-4-1-5-15(12-14)25-18(24-13-17-7-3-11-27-17)23-9-8-16-6-2-10-26-16;/h2-3,6-7,10-11,14-15H,1,4-5,8-9,12-13H2,(H2,23,24,25);1H
InChIKeyFZGMLJRYRKVCPX-UHFFFAOYSA-N
XLogP5.36
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 110054159) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is FC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is FZGMLJRYRKVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3OS.HI/c20-19(21,22)14-4-1-5-15(12-14)25-18(24-13-17-7-3-11-27-17)23-9-8-16-6-2-10-26-16;/h2-3,6-7,10-11,14-15H,1,4-5,8-9,12-13H2,(H2,23,24,25);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 527.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 110054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).