1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine

C19H23FN6S — CID 111535010

IUPAC1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ncc(CC)s1
InChIInChI=1S/C19H23FN6S/c1-3-15-11-23-18(27-15)12-25-19(22-4-2)24-10-14-5-6-17(16(20)9-14)26-8-7-21-13-26/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,22,24,25)
InChIKeyXQWUDYXSHVJIHK-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.29
Rot. Bonds7

About 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (PubChem CID 111535010) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
PubChem CID111535010
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ncc(CC)s1
InChIInChI=1S/C19H23FN6S/c1-3-15-11-23-18(27-15)12-25-19(22-4-2)24-10-14-5-6-17(16(20)9-14)26-8-7-21-13-26/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,22,24,25)
InChIKeyXQWUDYXSHVJIHK-UHFFFAOYSA-N
XLogP3.29
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111534630
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111595013
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586769
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535038
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111702327
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111261217
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412996
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (CID 111535010) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The InChIKey is XQWUDYXSHVJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-3-15-11-23-18(27-15)12-25-19(22-4-2)24-10-14-5-6-17(16(20)9-14)26-8-7-21-13-26/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111535010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).