4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid

C10H12N2O2S — CID 10823018

IUPAC4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid
SMILESCCS/C(N)=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c1-2-15-10(11)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)
InChIKeyVUQBYLKYCWWTRS-UHFFFAOYSA-N
MW224.29 g/mol
LogP2.08
Rot. Bonds3

About 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid

4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid (PubChem CID 10823018) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid
PubChem CID10823018
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid
SMILESCCS/C(N)=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c1-2-15-10(11)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)
InChIKeyVUQBYLKYCWWTRS-UHFFFAOYSA-N
XLogP2.08
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid?
The IUPAC name of 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid (CID 10823018) is 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid?
The canonical SMILES for 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid is CCS/C(N)=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid?
The InChIKey is VUQBYLKYCWWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-15-10(11)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H2,11,12)(H,13,14).
What are the key properties of 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid?
4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid has a molecular weight of 224.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid is sourced from PubChem (CID 10823018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).