5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide

C13H9BrFN3OS — CID 62316120

IUPAC5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide
SMILESNC(=S)c1cc(NC(=O)c2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H9BrFN3OS/c14-8-3-7(5-17-6-8)13(19)18-9-1-2-11(15)10(4-9)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyPHFSBHQGZFSYEQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.87
Rot. Bonds3

About 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide

5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 62316120) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide
PubChem CID62316120
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC Name5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide
SMILESNC(=S)c1cc(NC(=O)c2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H9BrFN3OS/c14-8-3-7(5-17-6-8)13(19)18-9-1-2-11(15)10(4-9)12(16)20/h1-6H,(H2,16,20)(H,18,19)
InChIKeyPHFSBHQGZFSYEQ-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

5-bromo-N-[4-(carbamoylamino)phenyl]pyridine-3-carboxamide
CID 33152161
2-bromo-N-(3-carbamothioyl-4-fluorophenyl)benzamide
CID 62318065
N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide
CID 107987783
5-bromo-N-[4-chloro-3-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 60865148
N-(3-carbamothioyl-4-fluorophenyl)-2,4-difluorobenzamide
CID 62317895
5-bromo-N-[4-bromo-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 26197896
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
5-bromo-N-(4-chloro-2-fluorophenyl)pyridine-3-carboxamide
CID 7961320
5-bromo-N-(3,5-dichlorophenyl)pyridine-3-carboxamide
CID 731484
2-bromo-N-(3-carbamoyl-4-fluorophenyl)pyridine-4-carboxamide
CID 103754415
5-bromo-N-[4-(bromomethyl)phenyl]pyridine-3-carboxamide
CID 113274680
5-bromo-N-(2-fluoro-5-methylphenyl)pyridine-3-carboxamide
CID 26881964

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide (CID 62316120) is 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide is NC(=S)c1cc(NC(=O)c2cncc(Br)c2)ccc1F.
What is the InChIKey of 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is PHFSBHQGZFSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c14-8-3-7(5-17-6-8)13(19)18-9-1-2-11(15)10(4-9)12(16)20/h1-6H,(H2,16,20)(H,18,19).
What are the key properties of 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide?
5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-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 5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 62316120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).