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

C13H13BrFN3S — CID 107536321

IUPAC2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccsc2)c(F)c1Br
InChIInChI=1S/C13H13BrFN3S/c1-18(6-8-4-5-19-7-8)10-3-2-9(13(16)17)11(14)12(10)15/h2-5,7H,6H2,1H3,(H3,16,17)
InChIKeySOGNZUNMOYNPKT-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.57
Rot. Bonds4

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

2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide (PubChem CID 107536321) has the molecular formula C13H13BrFN3S and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
PubChem CID107536321
Molecular FormulaC13H13BrFN3S
Molecular Weight342.24 g/mol
Exact Mass341.00
IUPAC Name2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccsc2)c(F)c1Br
InChIInChI=1S/C13H13BrFN3S/c1-18(6-8-4-5-19-7-8)10-3-2-9(13(16)17)11(14)12(10)15/h2-5,7H,6H2,1H3,(H3,16,17)
InChIKeySOGNZUNMOYNPKT-UHFFFAOYSA-N
XLogP3.57
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.57
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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Related Compounds

2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
3-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 62969953
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514
4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide (CID 107536321) is 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2ccsc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is SOGNZUNMOYNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3S/c1-18(6-8-4-5-19-7-8)10-3-2-9(13(16)17)11(14)12(10)15/h2-5,7H,6H2,1H3,(H3,16,17).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).