2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid

C14H10BrN3O3S — CID 1329828

IUPAC2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O3S/c15-9-5-8(6-16-7-9)12(19)18-14(22)17-11-4-2-1-3-10(11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyAXNAZCFSQXGZQI-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.67
Rot. Bonds3

About 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid

2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 1329828) has the molecular formula C14H10BrN3O3S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
PubChem CID1329828
Molecular FormulaC14H10BrN3O3S
Molecular Weight380.22 g/mol
Exact Mass378.96
IUPAC Name2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O3S/c15-9-5-8(6-16-7-9)12(19)18-14(22)17-11-4-2-1-3-10(11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyAXNAZCFSQXGZQI-UHFFFAOYSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]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

2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
4-[3-(Pyridine-3-carbonyl)-thioureido]-benzoic acid
CID 845476
N-[(5-bromo-3-pyridinyl)carbonyl]-N'-(4-hydroxyphenyl)thiourea
CID 1016569
N-[(5-bromo-3-pyridinyl)carbonyl]-N'-(2-hydroxyphenyl)thiourea
CID 1016572
5-({[(5-Bromopyridin-3-yl)carbonyl]carbamothioyl}amino)-2-chlorobenzoic acid
CID 1207594
2-(Pyridin-4-ylmethylamino)benzoic acid
CID 3239010
Anthranilic acid, N-nicotinoyl-
CID 201533
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923
3-{[(Pyridin-4-ylcarbonyl)carbamothioyl]amino}benzoic acid
CID 845485
N-[(3-acetylanilino)-sulfanylidenemethyl]-5-bromo-3-pyridinecarboxamide
CID 1016582
4-[({[(5-Bromo-3-pyridinyl)carbonyl]amino}carbonothioyl)amino]benzoic acid
CID 1316052
5-bromo-N-{[(4-hydroxy-2-methylphenyl)amino]carbonothioyl}nicotinamide
CID 1334532

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid (CID 1329828) is 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is AXNAZCFSQXGZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3S/c15-9-5-8(6-16-7-9)12(19)18-14(22)17-11-4-2-1-3-10(11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid has a molecular weight of 380.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1329828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).