2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine

C20H22FN3O2S — CID 110052704

IUPAC2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOc1cc(F)cc(C/N=C(\NCCc2ccco2)NCc2cccs2)c1
InChIInChI=1S/C20H22FN3O2S/c1-25-18-11-15(10-16(21)12-18)13-23-20(24-14-19-5-3-9-27-19)22-7-6-17-4-2-8-26-17/h2-5,8-12H,6-7,13-14H2,1H3,(H2,22,23,24)
InChIKeyYDZGOKKWIDABFU-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.97
Rot. Bonds8

About 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 110052704) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID110052704
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOc1cc(F)cc(C/N=C(\NCCc2ccco2)NCc2cccs2)c1
InChIInChI=1S/C20H22FN3O2S/c1-25-18-11-15(10-16(21)12-18)13-23-20(24-14-19-5-3-9-27-19)22-7-6-17-4-2-8-26-17/h2-5,8-12H,6-7,13-14H2,1H3,(H2,22,23,24)
InChIKeyYDZGOKKWIDABFU-UHFFFAOYSA-N
XLogP3.97
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 110052704) is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is COc1cc(F)cc(C/N=C(\NCCc2ccco2)NCc2cccs2)c1.
What is the InChIKey of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is YDZGOKKWIDABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-25-18-11-15(10-16(21)12-18)13-23-20(24-14-19-5-3-9-27-19)22-7-6-17-4-2-8-26-17/h2-5,8-12H,6-7,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 387.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).