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

C19H24F3N3OS — CID 110054160

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESFC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C19H24F3N3OS/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)
InChIKeyFUDRGBGAMUWQCF-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.74
Rot. Bonds6

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

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 110054160) has the molecular formula C19H24F3N3OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID110054160
Molecular FormulaC19H24F3N3OS
Molecular Weight399.48 g/mol
Exact Mass399.16
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESFC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C19H24F3N3OS/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)
InChIKeyFUDRGBGAMUWQCF-UHFFFAOYSA-N
XLogP4.74
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.74
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'}

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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?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine (CID 110054160) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine is FC(F)(F)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is FUDRGBGAMUWQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3OS/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).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 399.48 g/mol, XLogP of 4.74, 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 is sourced from PubChem (CID 110054160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).