3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide

C14H17FN4S — CID 63837980

IUPAC3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2scnc2C)c(F)c1
InChIInChI=1S/C14H17FN4S/c1-9-13(20-8-18-9)7-19(2)6-11-4-3-10(14(16)17)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H3,16,17)
InChIKeyLTXKYGSVQXCFSP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.51
Rot. Bonds5

About 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide

3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide (PubChem CID 63837980) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
PubChem CID63837980
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2scnc2C)c(F)c1
InChIInChI=1S/C14H17FN4S/c1-9-13(20-8-18-9)7-19(2)6-11-4-3-10(14(16)17)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H3,16,17)
InChIKeyLTXKYGSVQXCFSP-UHFFFAOYSA-N
XLogP2.51
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.51
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

3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009486
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64763592
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
4-(aminomethyl)-3-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 115366884
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
1-[4-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]ethanone
CID 63836431
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide (CID 63837980) is 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)Cc2scnc2C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The InChIKey is LTXKYGSVQXCFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-9-13(20-8-18-9)7-19(2)6-11-4-3-10(14(16)17)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide has a molecular weight of 292.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 63837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).