N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide

C13H9BrFN3OS — CID 104785905

IUPACN-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1cncc(F)c1
InChIInChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(4-8)12(16)20)18-13(19)7-3-9(15)6-17-5-7/h1-6H,(H2,16,20)(H,18,19)
InChIKeyMZGCREKOHOCDGA-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.87
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide (PubChem CID 104785905) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
PubChem CID104785905
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1cncc(F)c1
InChIInChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(4-8)12(16)20)18-13(19)7-3-9(15)6-17-5-7/h1-6H,(H2,16,20)(H,18,19)
InChIKeyMZGCREKOHOCDGA-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-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
CID 107798702
3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
CID 82693792
5-fluoro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786338
N-(2-bromo-4-sulfamoylphenyl)-5-fluoropyridine-3-carboxamide
CID 104786050
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
CID 82695396
N-(4-bromo-2-carbamothioylphenyl)-1H-pyrazole-5-carboxamide
CID 82704410
N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
CID 104670517

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide (CID 104785905) is N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide is NC(=S)c1cc(Br)ccc1NC(=O)c1cncc(F)c1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide?
The InChIKey is MZGCREKOHOCDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(4-8)12(16)20)18-13(19)7-3-9(15)6-17-5-7/h1-6H,(H2,16,20)(H,18,19).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-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-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 104785905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).