N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide

C13H9BrFN3OS — CID 104779033

IUPACN-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2ccc(F)c(Br)c2)nc1
InChIInChI=1S/C13H9BrFN3OS/c14-9-5-8(2-3-10(9)15)18-13(19)11-4-1-7(6-17-11)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyFZUUUTMXOOLFSW-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.87
Rot. Bonds3

About N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide

N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide (PubChem CID 104779033) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
PubChem CID104779033
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC NameN-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2ccc(F)c(Br)c2)nc1
InChIInChI=1S/C13H9BrFN3OS/c14-9-5-8(2-3-10(9)15)18-13(19)11-4-1-7(6-17-11)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyFZUUUTMXOOLFSW-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.87
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

N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724746
N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 81271163
5-carbamothioyl-N-(5-chloro-2-fluorophenyl)pyridine-2-carboxamide
CID 63722901
N-(2-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724601
6-bromo-N-(3-bromo-4-fluorophenyl)pyridine-3-carboxamide
CID 115669904
5-carbamothioyl-N-phenylpyridine-2-carboxamide
CID 63723576
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
5-carbamothioyl-N-(4-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 63723402
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
CID 63749197
5-carbamothioyl-N-pyridin-3-ylpyridine-2-carboxamide
CID 63723754
4-carbamothioyl-N-(3,4-difluorophenyl)benzamide
CID 24706077

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide (CID 104779033) is N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide is NC(=S)c1ccc(C(=O)Nc2ccc(F)c(Br)c2)nc1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is FZUUUTMXOOLFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c14-9-5-8(2-3-10(9)15)18-13(19)11-4-1-7(6-17-11)12(16)20/h1-6H,(H2,16,20)(H,18,19).
What are the key properties of N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide?
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 354.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 104779033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).