2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H15F2N5O6S — CID 158542928

IUPAC2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(F)cc(F)c1[N+](=O)[O-])NO
InChIInChI=1S/C8H7F2N5O3.C7H8O3S/c9-5-1-4(3-12-13-8(11)14-16)7(15(17)18)6(10)2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyHOTBMZWXPWAADX-UHFFFAOYSA-N
MW431.38 g/mol
LogP1.74
Rot. Bonds4

About 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 158542928) has the molecular formula C15H15F2N5O6S and a molecular weight of 431.38 g/mol. Its IUPAC name is 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID158542928
Molecular FormulaC15H15F2N5O6S
Molecular Weight431.38 g/mol
Exact Mass431.07
IUPAC Name2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(F)cc(F)c1[N+](=O)[O-])NO
InChIInChI=1S/C8H7F2N5O3.C7H8O3S/c9-5-1-4(3-12-13-8(11)14-16)7(15(17)18)6(10)2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyHOTBMZWXPWAADX-UHFFFAOYSA-N
XLogP1.74
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839
2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 142114048
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 137091187

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 158542928) is 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(F)cc(F)c1[N+](=O)[O-])NO.
What is the InChIKey of 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is HOTBMZWXPWAADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N5O3.C7H8O3S/c9-5-1-4(3-12-13-8(11)14-16)7(15(17)18)6(10)2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 431.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158542928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).