1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C20H22FN3OS — CID 111230061

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc(CCN/C(=N/Cc2cccs2)NCCc2ccco2)cc1
InChIInChI=1S/C20H22FN3OS/c21-17-7-5-16(6-8-17)9-11-22-20(24-15-19-4-2-14-26-19)23-12-10-18-3-1-13-25-18/h1-8,13-14H,9-12,15H2,(H2,22,23,24)
InChIKeyGXOPRXFRMIHYKW-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111230061) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111230061
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc(CCN/C(=N/Cc2cccs2)NCCc2ccco2)cc1
InChIInChI=1S/C20H22FN3OS/c21-17-7-5-16(6-8-17)9-11-22-20(24-15-19-4-2-14-26-19)23-12-10-18-3-1-13-25-18/h1-8,13-14H,9-12,15H2,(H2,22,23,24)
InChIKeyGXOPRXFRMIHYKW-UHFFFAOYSA-N
XLogP4.00
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.00
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-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111230061) is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is Fc1ccc(CCN/C(=N/Cc2cccs2)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is GXOPRXFRMIHYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c21-17-7-5-16(6-8-17)9-11-22-20(24-15-19-4-2-14-26-19)23-12-10-18-3-1-13-25-18/h1-8,13-14H,9-12,15H2,(H2,22,23,24).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111230061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).