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

C15H18FN3S — CID 79476450

IUPAC3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCc2cccs2)c(F)c1
InChIInChI=1S/C15H18FN3S/c1-19(7-6-13-3-2-8-20-13)10-12-5-4-11(15(17)18)9-14(12)16/h2-5,8-9H,6-7,10H2,1H3,(H3,17,18)
InChIKeyLGIUTDHDLFPCAN-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.85
Rot. Bonds6

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

3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide (PubChem CID 79476450) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide
PubChem CID79476450
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCc2cccs2)c(F)c1
InChIInChI=1S/C15H18FN3S/c1-19(7-6-13-3-2-8-20-13)10-12-5-4-11(15(17)18)9-14(12)16/h2-5,8-9H,6-7,10H2,1H3,(H3,17,18)
InChIKeyLGIUTDHDLFPCAN-UHFFFAOYSA-N
XLogP2.85
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.85
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'}

Analyze 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide (CID 79476450) is 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)CCc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is LGIUTDHDLFPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-19(7-6-13-3-2-8-20-13)10-12-5-4-11(15(17)18)9-14(12)16/h2-5,8-9H,6-7,10H2,1H3,(H3,17,18).
What are the key properties of 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 291.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 79476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).