2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide

C13H11F2N3S — CID 107935087

IUPAC2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ncccc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H11F2N3S/c1-7-9(3-2-6-17-7)18-10-5-4-8(13(16)19)11(14)12(10)15/h2-6,18H,1H3,(H2,16,19)
InChIKeyYKWRBPJJLOPOSQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.05
Rot. Bonds3

About 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide

2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide (PubChem CID 107935087) has the molecular formula C13H11F2N3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
PubChem CID107935087
Molecular FormulaC13H11F2N3S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ncccc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H11F2N3S/c1-7-9(3-2-6-17-7)18-10-5-4-8(13(16)19)11(14)12(10)15/h2-6,18H,1H3,(H2,16,19)
InChIKeyYKWRBPJJLOPOSQ-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-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935318
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 79043986
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934360
4-methyl-2-(quinolin-8-ylamino)benzenecarbothioamide
CID 62309061
2-[(2-methyl-3-pyridinyl)sulfamoyl]propanethioamide
CID 79043469

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide (CID 107935087) is 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide is Cc1ncccc1Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The InChIKey is YKWRBPJJLOPOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S/c1-7-9(3-2-6-17-7)18-10-5-4-8(13(16)19)11(14)12(10)15/h2-6,18H,1H3,(H2,16,19).
What are the key properties of 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide 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 2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107935087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).