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

C14H9BrClN3O3S — CID 1207594

IUPAC5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1
InChIInChI=1S/C14H9BrClN3O3S/c15-8-3-7(5-17-6-8)12(20)19-14(23)18-9-1-2-11(16)10(4-9)13(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyNADHHEKDSYZLQN-UHFFFAOYSA-N
MW414.67 g/mol
LogP3.32
Rot. Bonds3

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

5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid (PubChem CID 1207594) has the molecular formula C14H9BrClN3O3S and a molecular weight of 414.67 g/mol. Its IUPAC name is 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
PubChem CID1207594
Molecular FormulaC14H9BrClN3O3S
Molecular Weight414.67 g/mol
Exact Mass412.92
IUPAC Name5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1
InChIInChI=1S/C14H9BrClN3O3S/c15-8-3-7(5-17-6-8)12(20)19-14(23)18-9-1-2-11(16)10(4-9)13(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyNADHHEKDSYZLQN-UHFFFAOYSA-N
XLogP3.32
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.32
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

4-[({[(5-Bromo-3-pyridinyl)carbonyl]amino}carbonothioyl)amino]benzoic acid
CID 1316052
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
5-Bromo-2-[(2-chloropyridine-3-carbonyl)amino]benzoic acid
CID 45434067
3-(3-Nicotinoylthioureido)benzoic acid
CID 845483
3-[(5-Bromo-3-pyridyl)carbonylamino]benzoic acid
CID 3465000
5-Bromo-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]pyridine-3-carboxylic acid
CID 69617845
5-[(5-Bromo-2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoic acid
CID 62000835
3-[(5-Bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid
CID 62000836
2-Chloro-5-[(6-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 63977986
2-Chloro-5-[(5-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 104785515
2-Chloro-5-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 108065658

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid (CID 1207594) is 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid is O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1.
What is the InChIKey of 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The InChIKey is NADHHEKDSYZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O3S/c15-8-3-7(5-17-6-8)12(20)19-14(23)18-9-1-2-11(16)10(4-9)13(21)22/h1-6H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid has a molecular weight of 414.67 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromopyridine-3-carbonyl)carbamothioylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 1207594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).