2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide

C13H10BrF2N3S — CID 102853931

IUPAC2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(Nc2cc(Br)c(F)cc2F)c1C(N)=S
InChIInChI=1S/C13H10BrF2N3S/c1-6-2-3-18-13(11(6)12(17)20)19-10-4-7(14)8(15)5-9(10)16/h2-5H,1H3,(H2,17,20)(H,18,19)
InChIKeyHSKFZTLBIZZGCP-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.81
Rot. Bonds3

About 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide

2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide (PubChem CID 102853931) has the molecular formula C13H10BrF2N3S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
PubChem CID102853931
Molecular FormulaC13H10BrF2N3S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(Nc2cc(Br)c(F)cc2F)c1C(N)=S
InChIInChI=1S/C13H10BrF2N3S/c1-6-2-3-18-13(11(6)12(17)20)19-10-4-7(14)8(15)5-9(10)16/h2-5H,1H3,(H2,17,20)(H,18,19)
InChIKeyHSKFZTLBIZZGCP-UHFFFAOYSA-N
XLogP3.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide (CID 102853931) is 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide is Cc1ccnc(Nc2cc(Br)c(F)cc2F)c1C(N)=S.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide?
The InChIKey is HSKFZTLBIZZGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3S/c1-6-2-3-18-13(11(6)12(17)20)19-10-4-7(14)8(15)5-9(10)16/h2-5H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide?
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide has a molecular weight of 358.21 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 102853931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).