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

C13H11BrFN3S — CID 107592479

IUPAC4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)6-11(7)18-8-2-3-17-12(5-8)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyBUZYJOUGBOGSSC-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.67
Rot. Bonds3

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

4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide (PubChem CID 107592479) has the molecular formula C13H11BrFN3S and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
PubChem CID107592479
Molecular FormulaC13H11BrFN3S
Molecular Weight340.22 g/mol
Exact Mass338.98
IUPAC Name4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)6-11(7)18-8-2-3-17-12(5-8)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyBUZYJOUGBOGSSC-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

N-(4-bromo-5-fluoro-2-methylphenyl)-2-chloropyridin-4-amine
CID 102824403
6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
CID 107592467
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
CID 63519381
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-(4-chloro-2-methoxy-5-methylanilino)pyridine-2-carbothioamide
CID 62924493
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
CID 107635626
3-N-(5-bromo-4-fluoro-2-methylphenyl)pyridine-2,3-diamine
CID 107591065
4-(2,5-difluoro-4-methylanilino)pyridine-2-carboxylic acid
CID 103586357
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
CID 62926401

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide (CID 107592479) is 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide is Cc1cc(F)c(Br)cc1Nc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The InChIKey is BUZYJOUGBOGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3S/c1-7-4-10(15)9(14)6-11(7)18-8-2-3-17-12(5-8)13(16)19/h2-6H,1H3,(H2,16,19)(H,17,18).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-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 4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 107592479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).