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

C15H17BrN4O4S — CID 10113438

IUPAC2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N/N=C/c1cccc(Br)c1)NO
InChIInChI=1S/C8H9BrN4O.C7H8O3S/c9-7-3-1-2-6(4-7)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)/b11-5+;
InChIKeyYGYPWLQDGKDURX-HMXKFKBXSA-N
MW429.30 g/mol
LogP2.32
Rot. Bonds3

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

2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 10113438) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID10113438
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Name2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N/N=C/c1cccc(Br)c1)NO
InChIInChI=1S/C8H9BrN4O.C7H8O3S/c9-7-3-1-2-6(4-7)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)/b11-5+;
InChIKeyYGYPWLQDGKDURX-HMXKFKBXSA-N
XLogP2.32
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.32
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)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
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-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 10113438) is 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N/N=C/c1cccc(Br)c1)NO.
What is the InChIKey of 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is YGYPWLQDGKDURX-HMXKFKBXSA-N. The full InChI is InChI=1S/C8H9BrN4O.C7H8O3S/c9-7-3-1-2-6(4-7)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)/b11-5+;.
What are the key properties of 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 429.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 10113438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).