4-(pyridine-4-carbothioylamino)benzoic acid

C13H10N2O2S — CID 25218867

IUPAC4-(pyridine-4-carbothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C13H10N2O2S/c16-13(17)10-1-3-11(4-2-10)15-12(18)9-5-7-14-8-6-9/h1-8H,(H,15,18)(H,16,17)
InChIKeyNAIGUZULXRTVFJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.57
Rot. Bonds3

About 4-(pyridine-4-carbothioylamino)benzoic acid

4-(pyridine-4-carbothioylamino)benzoic acid (PubChem CID 25218867) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(pyridine-4-carbothioylamino)benzoic acid.

Molecular Properties

Compound Name4-(pyridine-4-carbothioylamino)benzoic acid
PubChem CID25218867
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name4-(pyridine-4-carbothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C13H10N2O2S/c16-13(17)10-1-3-11(4-2-10)15-12(18)9-5-7-14-8-6-9/h1-8H,(H,15,18)(H,16,17)
InChIKeyNAIGUZULXRTVFJ-UHFFFAOYSA-N
XLogP2.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
N-(4-chlorophenyl)pyridine-4-carbothioamide
CID 5377193
4-[(4-cyanobenzenecarbothioyl)amino]benzoic acid
CID 176658169
4-[4-(pyridin-4-ylmethyl)anilino]benzoic acid
CID 110452968
hydrazinecarboxylic acid;pyridine-4-carboxylic acid
CID 161178249
4-(4-acetamidoanilino)benzoic acid
CID 11425691
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine
CID 139178984
zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
CID 139194516
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653

Frequently Asked Questions

What is the IUPAC name of 4-(pyridine-4-carbothioylamino)benzoic acid?
The IUPAC name of 4-(pyridine-4-carbothioylamino)benzoic acid (CID 25218867) is 4-(pyridine-4-carbothioylamino)benzoic acid.
What is the SMILES notation for 4-(pyridine-4-carbothioylamino)benzoic acid?
The canonical SMILES for 4-(pyridine-4-carbothioylamino)benzoic acid is O=C(O)c1ccc(NC(=S)c2ccncc2)cc1.
What is the InChIKey of 4-(pyridine-4-carbothioylamino)benzoic acid?
The InChIKey is NAIGUZULXRTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-13(17)10-1-3-11(4-2-10)15-12(18)9-5-7-14-8-6-9/h1-8H,(H,15,18)(H,16,17).
What are the key properties of 4-(pyridine-4-carbothioylamino)benzoic acid?
4-(pyridine-4-carbothioylamino)benzoic acid has a molecular weight of 258.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridine-4-carbothioylamino)benzoic acid is sourced from PubChem (CID 25218867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).