4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide

C14H13F2N3S — CID 81286283

IUPAC4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Nc2c(F)cc(C(N)=S)cc2F)c(C)n1
InChIInChI=1S/C14H13F2N3S/c1-7-3-4-12(8(2)18-7)19-13-10(15)5-9(14(17)20)6-11(13)16/h3-6,19H,1-2H3,(H2,17,20)
InChIKeyBETFHXJSSPUJCK-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.35
Rot. Bonds3

About 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide

4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286283) has the molecular formula C14H13F2N3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286283
Molecular FormulaC14H13F2N3S
Molecular Weight293.34 g/mol
Exact Mass293.08
IUPAC Name4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Nc2c(F)cc(C(N)=S)cc2F)c(C)n1
InChIInChI=1S/C14H13F2N3S/c1-7-3-4-12(8(2)18-7)19-13-10(15)5-9(14(17)20)6-11(13)16/h3-6,19H,1-2H3,(H2,17,20)
InChIKeyBETFHXJSSPUJCK-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286283) is 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide is Cc1ccc(Nc2c(F)cc(C(N)=S)cc2F)c(C)n1.
What is the InChIKey of 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is BETFHXJSSPUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S/c1-7-3-4-12(8(2)18-7)19-13-10(15)5-9(14(17)20)6-11(13)16/h3-6,19H,1-2H3,(H2,17,20).
What are the key properties of 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 293.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).