2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H16F2N4O4S — CID 173024020

IUPAC2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cccc(F)c1F)NO
InChIInChI=1S/C8H8F2N4O.C7H8O3S/c9-6-3-1-2-5(7(6)10)4-12-13-8(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyNKQOZPILUMHKPG-AQCBZIOHSA-N
MW386.38 g/mol
LogP1.83
Rot. Bonds3

About 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 173024020) has the molecular formula C15H16F2N4O4S and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID173024020
Molecular FormulaC15H16F2N4O4S
Molecular Weight386.38 g/mol
Exact Mass386.09
IUPAC Name2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cccc(F)c1F)NO
InChIInChI=1S/C8H8F2N4O.C7H8O3S/c9-6-3-1-2-5(7(6)10)4-12-13-8(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyNKQOZPILUMHKPG-AQCBZIOHSA-N
XLogP1.83
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.83
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 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 173024020) is 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cccc(F)c1F)NO.
What is the InChIKey of 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is NKQOZPILUMHKPG-AQCBZIOHSA-N. The full InChI is InChI=1S/C8H8F2N4O.C7H8O3S/c9-6-3-1-2-5(7(6)10)4-12-13-8(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;.
What are the key properties of 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 386.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173024020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).