5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide

C13H11F2N3S — CID 82818596

IUPAC5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
SMILESCc1ccc(F)c(Nc2ccc(C(N)=S)nc2)c1F
InChIInChI=1S/C13H11F2N3S/c1-7-2-4-9(14)12(11(7)15)18-8-3-5-10(13(16)19)17-6-8/h2-6,18H,1H3,(H2,16,19)
InChIKeyKAFQULMDOMKWOX-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.05
Rot. Bonds3

About 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide

5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide (PubChem CID 82818596) has the molecular formula C13H11F2N3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
PubChem CID82818596
Molecular FormulaC13H11F2N3S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
SMILESCc1ccc(F)c(Nc2ccc(C(N)=S)nc2)c1F
InChIInChI=1S/C13H11F2N3S/c1-7-2-4-9(14)12(11(7)15)18-8-3-5-10(13(16)19)17-6-8/h2-6,18H,1H3,(H2,16,19)
InChIKeyKAFQULMDOMKWOX-UHFFFAOYSA-N
XLogP3.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.05
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

5-(2,6-difluoro-3-methylanilino)pyridine-2-carboxylic acid
CID 104638966
5-(4-fluoro-3-methylanilino)pyridine-2-carbothioamide
CID 113320917
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 115488157
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840
5-(2,5-dimethylanilino)pyridine-2-carbothioamide
CID 115488139
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbonitrile
CID 82818919
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
5-(2-bromo-6-chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 107612263
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-(4-methoxy-2-methylanilino)pyridine-2-carbothioamide
CID 115488550

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide?
The IUPAC name of 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide (CID 82818596) is 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide is Cc1ccc(F)c(Nc2ccc(C(N)=S)nc2)c1F.
What is the InChIKey of 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide?
The InChIKey is KAFQULMDOMKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S/c1-7-2-4-9(14)12(11(7)15)18-8-3-5-10(13(16)19)17-6-8/h2-6,18H,1H3,(H2,16,19).
What are the key properties of 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide?
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide has a molecular weight of 279.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 82818596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).