2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide

C13H12BrClFN3S — CID 107536381

IUPAC2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)s2)c(F)c1Br
InChIInChI=1S/C13H12BrClFN3S/c1-19(6-7-2-5-10(15)20-7)9-4-3-8(13(17)18)11(14)12(9)16/h2-5H,6H2,1H3,(H3,17,18)
InChIKeySOIIMVPTEWJCFD-UHFFFAOYSA-N
MW376.68 g/mol
LogP4.22
Rot. Bonds4

About 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide

2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide (PubChem CID 107536381) has the molecular formula C13H12BrClFN3S and a molecular weight of 376.68 g/mol. Its IUPAC name is 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
PubChem CID107536381
Molecular FormulaC13H12BrClFN3S
Molecular Weight376.68 g/mol
Exact Mass374.96
IUPAC Name2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)s2)c(F)c1Br
InChIInChI=1S/C13H12BrClFN3S/c1-19(6-7-2-5-10(15)20-7)9-4-3-8(13(17)18)11(14)12(9)16/h2-5H,6H2,1H3,(H3,17,18)
InChIKeySOIIMVPTEWJCFD-UHFFFAOYSA-N
XLogP4.22
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.22
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 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide (CID 107536381) is 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)s2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide?
The InChIKey is SOIIMVPTEWJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFN3S/c1-19(6-7-2-5-10(15)20-7)9-4-3-8(13(17)18)11(14)12(9)16/h2-5H,6H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide?
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide has a molecular weight of 376.68 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107536381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).