1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

C20H28FIN4S — CID 111533108

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I
InChIInChI=1S/C20H27FN4S.HI/c1-3-17-13-24-18(26-17)9-12-23-19(22-2)25-14-20(10-4-11-20)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,25);1H
InChIKeyLFIXEPIXMDEZHV-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.29
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111533108) has the molecular formula C20H28FIN4S and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111533108
Molecular FormulaC20H28FIN4S
Molecular Weight502.44 g/mol
Exact Mass502.11
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I
InChIInChI=1S/C20H27FN4S.HI/c1-3-17-13-24-18(26-17)9-12-23-19(22-2)25-14-20(10-4-11-20)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,25);1H
InChIKeyLFIXEPIXMDEZHV-UHFFFAOYSA-N
XLogP4.29
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111535681
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111532125
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111532025
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074
1-(cyclopropylmethyl)-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine
CID 111868214
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (CID 111533108) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LFIXEPIXMDEZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4S.HI/c1-3-17-13-24-18(26-17)9-12-23-19(22-2)25-14-20(10-4-11-20)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111533108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).