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

C16H17N5O4S — CID 54611166

IUPAC2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(/C=N/N=C(/N)NO)cc1
InChIInChI=1S/C9H9N5O.C7H8O3S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,6,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-6+;
InChIKeyRDROPWNXSBFLST-WXIWBVQFSA-N
MW375.41 g/mol
LogP1.43
Rot. Bonds3

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

2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 54611166) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID54611166
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(/C=N/N=C(/N)NO)cc1
InChIInChI=1S/C9H9N5O.C7H8O3S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,6,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-6+;
InChIKeyRDROPWNXSBFLST-WXIWBVQFSA-N
XLogP1.43
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 54611166) is 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(/C=N/N=C(/N)NO)cc1.
What is the InChIKey of 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is RDROPWNXSBFLST-WXIWBVQFSA-N. The full InChI is InChI=1S/C9H9N5O.C7H8O3S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,6,15H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-6+;.
What are the key properties of 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 375.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 54611166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).