N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide

C13H9BrClN3OS — CID 81271163

IUPACN-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2cc(Cl)ccc2Br)nc1
InChIInChI=1S/C13H9BrClN3OS/c14-9-3-2-8(15)5-11(9)18-13(19)10-4-1-7(6-17-10)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyKJLAUODDUHEEBX-UHFFFAOYSA-N
MW370.66 g/mol
LogP3.38
Rot. Bonds3

About N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide

N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide (PubChem CID 81271163) has the molecular formula C13H9BrClN3OS and a molecular weight of 370.66 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
PubChem CID81271163
Molecular FormulaC13H9BrClN3OS
Molecular Weight370.66 g/mol
Exact Mass368.93
IUPAC NameN-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2cc(Cl)ccc2Br)nc1
InChIInChI=1S/C13H9BrClN3OS/c14-9-3-2-8(15)5-11(9)18-13(19)10-4-1-7(6-17-10)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyKJLAUODDUHEEBX-UHFFFAOYSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-(5-chloro-2-fluorophenyl)pyridine-2-carboxamide
CID 63722901
N-(2-bromo-5-chlorophenyl)-4-carbamothioylbenzamide
CID 81270417
5-carbamothioyl-N-(4-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 63723402
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 104779033
N-(2-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724601
N-(2-bromo-5-chlorophenyl)-6-methylpyridine-3-carboxamide
CID 81272102
N-(2-bromo-5-chlorophenyl)-2-(4-carbamothioylphenyl)acetamide
CID 81268674
N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724746
N-(2-bromo-5-chlorophenyl)pyridine-2-carboxamide
CID 81271946
5-carbamothioyl-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 65469584
2-amino-N-(2-bromo-5-chlorophenyl)-6-chloropyridine-4-carboxamide
CID 81275531
5-carbamothioyl-N-phenylpyridine-2-carboxamide
CID 63723576

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide (CID 81271163) is N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide is NC(=S)c1ccc(C(=O)Nc2cc(Cl)ccc2Br)nc1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is KJLAUODDUHEEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS/c14-9-3-2-8(15)5-11(9)18-13(19)10-4-1-7(6-17-10)12(16)20/h1-6H,(H2,16,20)(H,18,19).
What are the key properties of N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide?
N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 370.66 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 81271163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).