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

C14H12ClF2N3S — CID 83074706

IUPAC2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2c(F)cc(F)cc2Cl)n1
InChIInChI=1S/C14H12ClF2N3S/c1-6-3-7(2)19-14(11(6)13(18)21)20-12-9(15)4-8(16)5-10(12)17/h3-5H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyYDLQFLRWFIWMQK-UHFFFAOYSA-N
MW327.79 g/mol
LogP4.01
Rot. Bonds3

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

2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 83074706) has the molecular formula C14H12ClF2N3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID83074706
Molecular FormulaC14H12ClF2N3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2c(F)cc(F)cc2Cl)n1
InChIInChI=1S/C14H12ClF2N3S/c1-6-3-7(2)19-14(11(6)13(18)21)20-12-9(15)4-8(16)5-10(12)17/h3-5H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyYDLQFLRWFIWMQK-UHFFFAOYSA-N
XLogP4.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.01
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

2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518202
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-3-carbothioamide
CID 107612281
2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 107621979
N-(2-chloro-4,6-difluorophenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 83082819
3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 107612259
2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63519800
2-N-(2,6-dichloro-4-fluorophenyl)-6-methylpyridine-2,3-diamine
CID 83076948
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
N-(2-chloro-4,6-difluorophenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 83082645
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 107612296

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide (CID 83074706) is 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Nc2c(F)cc(F)cc2Cl)n1.
What is the InChIKey of 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is YDLQFLRWFIWMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3S/c1-6-3-7(2)19-14(11(6)13(18)21)20-12-9(15)4-8(16)5-10(12)17/h3-5H,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 327.79 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 83074706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).