2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid

C8H11N3O3S — CID 156788571

IUPAC2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N=C(N)N)c1
InChIInChI=1S/C8H11N3O3S/c1-5-2-3-7(15(12,13)14)6(4-5)11-8(9)10/h2-4H,1H3,(H4,9,10,11)(H,12,13,14)
InChIKeyGMYYXPMXCOAZAN-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.15
Rot. Bonds2

About 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid

2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid (PubChem CID 156788571) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
PubChem CID156788571
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N=C(N)N)c1
InChIInChI=1S/C8H11N3O3S/c1-5-2-3-7(15(12,13)14)6(4-5)11-8(9)10/h2-4H,1H3,(H4,9,10,11)(H,12,13,14)
InChIKeyGMYYXPMXCOAZAN-UHFFFAOYSA-N
XLogP0.15
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-azido-4-methylbenzenesulfonic acid
CID 21159589
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
carbonic acid;bis(2-(2,4-dimethylphenyl)guanidine)
CID 45049466
potassium 5-methyl-2-sulfophenolate
CID 101301357
bis(2-(3-methylphenyl)guanidine);sulfuric acid
CID 131842572
2-(2,4-dimethylphenyl)sulfonylguanidine
CID 46256438
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid (CID 156788571) is 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(N=C(N)N)c1.
What is the InChIKey of 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid?
The InChIKey is GMYYXPMXCOAZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5-2-3-7(15(12,13)14)6(4-5)11-8(9)10/h2-4H,1H3,(H4,9,10,11)(H,12,13,14).
What are the key properties of 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid?
2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid has a molecular weight of 229.26 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 156788571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).