sodium 4-(ethanethioylamino)benzoate

C9H8NNaO2S — CID 22955653

IUPACsodium 4-(ethanethioylamino)benzoate
SMILESCC(=S)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H9NO2S.Na/c1-6(13)10-8-4-2-7(3-5-8)9(11)12;/h2-5H,1H3,(H,10,13)(H,11,12);/q;+1/p-1
InChIKeyQFBHWXWBTOIMML-UHFFFAOYSA-M
MW217.22 g/mol
LogP-2.19
Rot. Bonds2

About sodium 4-(ethanethioylamino)benzoate

sodium 4-(ethanethioylamino)benzoate (PubChem CID 22955653) has the molecular formula C9H8NNaO2S and a molecular weight of 217.22 g/mol. Its IUPAC name is sodium 4-(ethanethioylamino)benzoate.

Molecular Properties

Compound Namesodium 4-(ethanethioylamino)benzoate
PubChem CID22955653
Molecular FormulaC9H8NNaO2S
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Namesodium 4-(ethanethioylamino)benzoate
SMILESCC(=S)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H9NO2S.Na/c1-6(13)10-8-4-2-7(3-5-8)9(11)12;/h2-5H,1H3,(H,10,13)(H,11,12);/q;+1/p-1
InChIKeyQFBHWXWBTOIMML-UHFFFAOYSA-M
XLogP-2.19
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
CID 144812184
azanium;sodium;terephthalate
CID 18352242
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
disodium;ethene;terephthalate
CID 175257755
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
4-(3-carboxylatopropanoylamino)benzoate
CID 4170871
sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate
CID 102165034

Frequently Asked Questions

What is the IUPAC name of sodium 4-(ethanethioylamino)benzoate?
The IUPAC name of sodium 4-(ethanethioylamino)benzoate (CID 22955653) is sodium 4-(ethanethioylamino)benzoate.
What is the SMILES notation for sodium 4-(ethanethioylamino)benzoate?
The canonical SMILES for sodium 4-(ethanethioylamino)benzoate is CC(=S)Nc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(ethanethioylamino)benzoate?
The InChIKey is QFBHWXWBTOIMML-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO2S.Na/c1-6(13)10-8-4-2-7(3-5-8)9(11)12;/h2-5H,1H3,(H,10,13)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(ethanethioylamino)benzoate?
sodium 4-(ethanethioylamino)benzoate has a molecular weight of 217.22 g/mol, XLogP of -2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(ethanethioylamino)benzoate is sourced from PubChem (CID 22955653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).