3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide

C12H8ClF2N3S — CID 83087296

IUPAC3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H8ClF2N3S/c13-8-3-6(14)4-9(15)11(8)18-10-5-17-2-1-7(10)12(16)19/h1-5,18H,(H2,16,19)
InChIKeyGCZSPTBGJPDHQI-UHFFFAOYSA-N
MW299.73 g/mol
LogP3.39
Rot. Bonds3

About 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide

3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide (PubChem CID 83087296) has the molecular formula C12H8ClF2N3S and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
PubChem CID83087296
Molecular FormulaC12H8ClF2N3S
Molecular Weight299.73 g/mol
Exact Mass299.01
IUPAC Name3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H8ClF2N3S/c13-8-3-6(14)4-9(15)11(8)18-10-5-17-2-1-7(10)12(16)19/h1-5,18H,(H2,16,19)
InChIKeyGCZSPTBGJPDHQI-UHFFFAOYSA-N
XLogP3.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.39
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

3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
CID 114288348
4-(2,6-dichloro-4-fluoroanilino)pyridine-3-carboxylic acid
CID 83079420
3-anilinopyridine-4-carbothioamide
CID 114287995
3-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
3-(3,5-dimethylanilino)pyridine-4-carbothioamide
CID 113269508
3-chloropyridine-4-carbothioamide
CID 82668449
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
CID 107612288

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide?
The IUPAC name of 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide (CID 83087296) is 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide is NC(=S)c1ccncc1Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide?
The InChIKey is GCZSPTBGJPDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3S/c13-8-3-6(14)4-9(15)11(8)18-10-5-17-2-1-7(10)12(16)19/h1-5,18H,(H2,16,19).
What are the key properties of 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide?
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide has a molecular weight of 299.73 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 83087296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).