2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

C18H23ClFN3O2S — CID 110051270

IUPAC2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCSCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1
InChIInChI=1S/C18H23ClFN3O2S/c1-26-10-8-22-18(21-7-6-14-3-2-9-25-14)23-12-17(24)13-4-5-15(19)16(20)11-13/h2-5,9,11,17,24H,6-8,10,12H2,1H3,(H2,21,22,23)
InChIKeyLRDZBXOTTUDYRY-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.25
Rot. Bonds9

About 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 110051270) has the molecular formula C18H23ClFN3O2S and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID110051270
Molecular FormulaC18H23ClFN3O2S
Molecular Weight399.92 g/mol
Exact Mass399.12
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCSCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1
InChIInChI=1S/C18H23ClFN3O2S/c1-26-10-8-22-18(21-7-6-14-3-2-9-25-14)23-12-17(24)13-4-5-15(19)16(20)11-13/h2-5,9,11,17,24H,6-8,10,12H2,1H3,(H2,21,22,23)
InChIKeyLRDZBXOTTUDYRY-UHFFFAOYSA-N
XLogP3.25
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine
CID 110051654
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136701220
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110052318
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110050833
2-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-3-(3-methylsulfanylpropyl)guanidine
CID 75423196
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 136727076
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110057648
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 110057616
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (CID 110051270) is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is CSCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is LRDZBXOTTUDYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2S/c1-26-10-8-22-18(21-7-6-14-3-2-9-25-14)23-12-17(24)13-4-5-15(19)16(20)11-13/h2-5,9,11,17,24H,6-8,10,12H2,1H3,(H2,21,22,23).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 399.92 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).