1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H16BrFN4O4S — CID 173237062

IUPAC1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)N=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C8H8BrFN4O.C7H8O3S/c9-6-3-5(1-2-7(6)10)4-13-14(15)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyLFIMBIMORMMUIW-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.75
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 173237062) has the molecular formula C15H16BrFN4O4S and a molecular weight of 447.29 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID173237062
Molecular FormulaC15H16BrFN4O4S
Molecular Weight447.29 g/mol
Exact Mass446.01
IUPAC Name1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)N=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C8H8BrFN4O.C7H8O3S/c9-6-3-5(1-2-7(6)10)4-13-14(15)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyLFIMBIMORMMUIW-UHFFFAOYSA-N
XLogP2.75
TPSA140.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 173237062) is 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)N=Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is LFIMBIMORMMUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN4O.C7H8O3S/c9-6-3-5(1-2-7(6)10)4-13-14(15)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,12);2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 447.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173237062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).