6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide

C13H11BrFN3S — CID 107592467

IUPAC6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)5-11(7)18-12-3-2-8(6-17-12)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyQONPYZLCEUDXMU-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.67
Rot. Bonds3

About 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide

6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide (PubChem CID 107592467) has the molecular formula C13H11BrFN3S and a molecular weight of 340.22 g/mol. Its IUPAC name is 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
PubChem CID107592467
Molecular FormulaC13H11BrFN3S
Molecular Weight340.22 g/mol
Exact Mass338.98
IUPAC Name6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)5-11(7)18-12-3-2-8(6-17-12)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyQONPYZLCEUDXMU-UHFFFAOYSA-N
XLogP3.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.67
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

6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
CID 43806035
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 107592479
6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 62813563
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
2-N-(5-bromo-4-fluoro-2-methylphenyl)pyrimidine-2,5-diamine
CID 107590931
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
6-[(2-methylquinolin-8-yl)amino]pyridine-3-carbothioamide
CID 62953779
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
3,5-dibromo-N-(5-bromo-4-fluoro-2-methylphenyl)pyridin-2-amine
CID 107593871
2-N-(4-bromo-2,5-difluorophenyl)pyridine-2,5-diamine
CID 107608978
4-N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 107594483

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide?
The IUPAC name of 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide (CID 107592467) is 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide is Cc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide?
The InChIKey is QONPYZLCEUDXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)5-11(7)18-12-3-2-8(6-17-12)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18).
What are the key properties of 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide?
6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide has a molecular weight of 340.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 107592467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).