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

C15H16Cl2N4O4S — CID 139982832

IUPAC2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(Cl)c(Cl)c1)NO
InChIInChI=1S/C8H8Cl2N4O.C7H8O3S/c9-6-2-1-5(3-7(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+;
InChIKeyVNOWMGVUEUTQNI-AQCBZIOHSA-N
MW419.29 g/mol
LogP2.86
Rot. Bonds3

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

2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 139982832) has the molecular formula C15H16Cl2N4O4S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID139982832
Molecular FormulaC15H16Cl2N4O4S
Molecular Weight419.29 g/mol
Exact Mass418.03
IUPAC Name2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(Cl)c(Cl)c1)NO
InChIInChI=1S/C8H8Cl2N4O.C7H8O3S/c9-6-2-1-5(3-7(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+;
InChIKeyVNOWMGVUEUTQNI-AQCBZIOHSA-N
XLogP2.86
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.86
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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Related Compounds

2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 54611166
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 139982832) is 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(Cl)c(Cl)c1)NO.
What is the InChIKey of 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is VNOWMGVUEUTQNI-AQCBZIOHSA-N. The full InChI is InChI=1S/C8H8Cl2N4O.C7H8O3S/c9-6-2-1-5(3-7(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)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 419.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 139982832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).