4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid

C14H11N3O3S — CID 845476

IUPAC4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C14H11N3O3S/c18-12(10-2-1-7-15-8-10)17-14(21)16-11-5-3-9(4-6-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyJJGCVMSIBAQARG-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.91
Rot. Bonds3

About 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid

4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid (PubChem CID 845476) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid
PubChem CID845476
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C14H11N3O3S/c18-12(10-2-1-7-15-8-10)17-14(21)16-11-5-3-9(4-6-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyJJGCVMSIBAQARG-UHFFFAOYSA-N
XLogP1.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
4-(2-Cyano-3-pyridin-4-yl-acryloylamino)-benzoic acid
CID 801802
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
4-[(2E)-2-(pyridin-4-ylmethylene)hydrazino]benzoic acid
CID 9569684
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
4-(Pyridine-2-amido)benzoic acid
CID 16770258
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
Ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
4-{[1-Methyl-3-oxo-3-(3-pyridinyl)-1-propenyl]amino}benzoic acid
CID 5408044
2-(Pyridin-4-ylmethylamino)benzoic acid
CID 3239010

Frequently Asked Questions

What is the IUPAC name of 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid (CID 845476) is 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1.
What is the InChIKey of 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is JJGCVMSIBAQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-12(10-2-1-7-15-8-10)17-14(21)16-11-5-3-9(4-6-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid?
4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 301.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridine-3-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 845476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).