3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide

C14H16FN3S — CID 43527598

IUPAC3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cccs2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-18(9-12-3-2-6-19-12)8-11-5-4-10(14(16)17)7-13(11)15/h2-7H,8-9H2,1H3,(H3,16,17)
InChIKeyAGKJXOHEIRXMKL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.80
Rot. Bonds5

About 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide

3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide (PubChem CID 43527598) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
PubChem CID43527598
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cccs2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-18(9-12-3-2-6-19-12)8-11-5-4-10(14(16)17)7-13(11)15/h2-7H,8-9H2,1H3,(H3,16,17)
InChIKeyAGKJXOHEIRXMKL-UHFFFAOYSA-N
XLogP2.80
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide (CID 43527598) is 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)Cc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is AGKJXOHEIRXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-18(9-12-3-2-6-19-12)8-11-5-4-10(14(16)17)7-13(11)15/h2-7H,8-9H2,1H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 277.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 43527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).