2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid

C14H12N4O4S — CID 3758320

IUPAC2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
SMILESO=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1
InChIInChI=1S/C14H12N4O4S/c19-11-7-9(1-2-10(11)13(21)22)16-14(23)18-17-12(20)8-3-5-15-6-4-8/h1-7,19H,(H,17,20)(H,21,22)(H2,16,18,23)
InChIKeyAJSKGTJKGASDBU-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.12
Rot. Bonds3

About 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid

2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid (PubChem CID 3758320) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
PubChem CID3758320
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
SMILESO=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1
InChIInChI=1S/C14H12N4O4S/c19-11-7-9(1-2-10(11)13(21)22)16-14(23)18-17-12(20)8-3-5-15-6-4-8/h1-7,19H,(H,17,20)(H,21,22)(H2,16,18,23)
InChIKeyAJSKGTJKGASDBU-UHFFFAOYSA-N
XLogP1.12
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-benzamidosalicylic acid, calcium salt
CID 126959845
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
2-hydroxy-4-[(4-iodobenzoyl)amino]benzoic acid
CID 28667790
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
2-ethyl-4-(pyridine-4-carbonylamino)benzoic acid
CID 19699090
4-[[4-(dimethylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 43823123

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid (CID 3758320) is 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid is O=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1.
What is the InChIKey of 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The InChIKey is AJSKGTJKGASDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c19-11-7-9(1-2-10(11)13(21)22)16-14(23)18-17-12(20)8-3-5-15-6-4-8/h1-7,19H,(H,17,20)(H,21,22)(H2,16,18,23).
What are the key properties of 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid has a molecular weight of 332.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3758320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).