2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H17FN4O4S — CID 85078649

IUPAC2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1ccccc1F)NO
InChIInChI=1S/C8H9FN4O.C7H8O3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,14H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyZFZVCRUEFHMPTP-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.69
Rot. Bonds3

About 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 85078649) has the molecular formula C15H17FN4O4S and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID85078649
Molecular FormulaC15H17FN4O4S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1ccccc1F)NO
InChIInChI=1S/C8H9FN4O.C7H8O3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,14H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyZFZVCRUEFHMPTP-UHFFFAOYSA-N
XLogP1.69
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.69
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-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 85078649) is 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1ccccc1F)NO.
What is the InChIKey of 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is ZFZVCRUEFHMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O.C7H8O3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,14H,(H3,10,12,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 368.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 85078649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).