4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid

C14H10BrN3O3S — CID 1316052

IUPAC4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H10BrN3O3S/c15-10-5-9(6-16-7-10)12(19)18-14(22)17-11-3-1-8(2-4-11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyLTLJSCLASHJQEJ-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.67
Rot. Bonds3

About 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid

4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 1316052) has the molecular formula C14H10BrN3O3S and a molecular weight of 380.22 g/mol. Its IUPAC name is 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
PubChem CID1316052
Molecular FormulaC14H10BrN3O3S
Molecular Weight380.22 g/mol
Exact Mass378.96
IUPAC Name4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H10BrN3O3S/c15-10-5-9(6-16-7-10)12(19)18-14(22)17-11-3-1-8(2-4-11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyLTLJSCLASHJQEJ-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'}

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Related Compounds

Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
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
3-{[(Pyridin-4-ylcarbonyl)carbamothioyl]amino}benzoic acid
CID 845485
Isopropyl 4-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 1184623
3-[({[(5-Bromo-3-pyridinyl)carbonyl]amino}carbothioyl)amino]benzoic acid
CID 1016581
2-[({[(5-Bromo-3-pyridinyl)carbonyl]amino}carbonothioyl)amino]benzoic acid
CID 1329828
Propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207590
Ethyl 4-({[(5-bromopyridin-3-YL)formamido]methanethioyl}amino)benzoate
CID 1207599
4-((3-Pyridinylmethyl)amino)benzoic acid
CID 151393

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid (CID 1316052) is 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is LTLJSCLASHJQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3S/c15-10-5-9(6-16-7-10)12(19)18-14(22)17-11-3-1-8(2-4-11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid?
4-[(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 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1316052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).