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

C17H24FN5S — CID 109421678

IUPAC3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24FN5S/c1-12-21-14(11-24-12)10-23(5)17(19-2)20-9-13-6-7-16(22(3)4)15(18)8-13/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyFKWVGDRHRRVWGL-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.86
Rot. Bonds5

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

3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421678) has the molecular formula C17H24FN5S and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421678
Molecular FormulaC17H24FN5S
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24FN5S/c1-12-21-14(11-24-12)10-23(5)17(19-2)20-9-13-6-7-16(22(3)4)15(18)8-13/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyFKWVGDRHRRVWGL-UHFFFAOYSA-N
XLogP2.86
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-[(4-ethoxy-3-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423880
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
3-[(5-bromo-2-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425068
1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109422308
3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420991

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421678) is 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(N(C)C)c(F)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is FKWVGDRHRRVWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S/c1-12-21-14(11-24-12)10-23(5)17(19-2)20-9-13-6-7-16(22(3)4)15(18)8-13/h6-8,11H,9-10H2,1-5H3,(H,19,20).
What are the key properties of 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 349.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).