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

C19H20FN3OS — CID 111232581

IUPAC2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1
InChIInChI=1S/C19H20FN3OS/c20-16-7-5-15(6-8-16)13-22-19(23-14-18-4-2-12-25-18)21-10-9-17-3-1-11-24-17/h1-8,11-12H,9-10,13-14H2,(H2,21,22,23)
InChIKeyNFZMCCYUDGVZLT-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.96
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111232581) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111232581
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1
InChIInChI=1S/C19H20FN3OS/c20-16-7-5-15(6-8-16)13-22-19(23-14-18-4-2-12-25-18)21-10-9-17-3-1-11-24-17/h1-8,11-12H,9-10,13-14H2,(H2,21,22,23)
InChIKeyNFZMCCYUDGVZLT-UHFFFAOYSA-N
XLogP3.96
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.96
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 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111232581) is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is Fc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NFZMCCYUDGVZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c20-16-7-5-15(6-8-16)13-22-19(23-14-18-4-2-12-25-18)21-10-9-17-3-1-11-24-17/h1-8,11-12H,9-10,13-14H2,(H2,21,22,23).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 357.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).