2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C18H26FN5S — CID 111535038

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ncc(CC)s1
InChIInChI=1S/C18H26FN5S/c1-5-14-11-21-17(25-14)12-23-18(20-6-2)22-10-13-7-8-16(24(3)4)15(19)9-13/h7-9,11H,5-6,10,12H2,1-4H3,(H2,20,22,23)
InChIKeyWLNCYICJZFUNKF-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.17
Rot. Bonds7

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111535038) has the molecular formula C18H26FN5S and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111535038
Molecular FormulaC18H26FN5S
Molecular Weight363.51 g/mol
Exact Mass363.19
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ncc(CC)s1
InChIInChI=1S/C18H26FN5S/c1-5-14-11-21-17(25-14)12-23-18(20-6-2)22-10-13-7-8-16(24(3)4)15(19)9-13/h7-9,11H,5-6,10,12H2,1-4H3,(H2,20,22,23)
InChIKeyWLNCYICJZFUNKF-UHFFFAOYSA-N
XLogP3.17
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.17
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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Related Compounds

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535508
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535016
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111535772
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535184
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535213
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111533798
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111535211
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111535767
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536083

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111535038) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ncc(CC)s1.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is WLNCYICJZFUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5S/c1-5-14-11-21-17(25-14)12-23-18(20-6-2)22-10-13-7-8-16(24(3)4)15(19)9-13/h7-9,11H,5-6,10,12H2,1-4H3,(H2,20,22,23).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 363.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111535038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).