5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide

C13H9BrClN3OS — CID 1224376

IUPAC5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H9BrClN3OS/c14-8-3-4-11(15)10(6-8)12(19)18-13(20)17-9-2-1-5-16-7-9/h1-7H,(H2,17,18,19,20)
InChIKeyPFEMKKZTLNRLCF-UHFFFAOYSA-N
MW370.66 g/mol
LogP3.62
Rot. Bonds2

About 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide

5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 1224376) has the molecular formula C13H9BrClN3OS and a molecular weight of 370.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID1224376
Molecular FormulaC13H9BrClN3OS
Molecular Weight370.66 g/mol
Exact Mass368.93
IUPAC Name5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H9BrClN3OS/c14-8-3-4-11(15)10(6-8)12(19)18-13(20)17-9-2-1-5-16-7-9/h1-7H,(H2,17,18,19,20)
InChIKeyPFEMKKZTLNRLCF-UHFFFAOYSA-N
XLogP3.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide 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

3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
2-chloro-5-hydroxy-N-pyridin-3-ylbenzamide
CID 106501191
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 883119
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
CID 2197445
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
4-ethyl-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 2993529

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 1224376) is 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1cccnc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is PFEMKKZTLNRLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS/c14-8-3-4-11(15)10(6-8)12(19)18-13(20)17-9-2-1-5-16-7-9/h1-7H,(H2,17,18,19,20).
What are the key properties of 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide?
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 370.66 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 1224376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).