N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide

C13H11F2N3OS — CID 67840861

IUPACN-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESCc1nc(=S)c(C(=O)Nc2ccc(F)cc2F)c(C)[nH]1
InChIInChI=1S/C13H11F2N3OS/c1-6-11(13(20)17-7(2)16-6)12(19)18-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyNAEHLQIIFVQUQS-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.29
Rot. Bonds2

About N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide

N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 67840861) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID67840861
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC NameN-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESCc1nc(=S)c(C(=O)Nc2ccc(F)cc2F)c(C)[nH]1
InChIInChI=1S/C13H11F2N3OS/c1-6-11(13(20)17-7(2)16-6)12(19)18-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyNAEHLQIIFVQUQS-UHFFFAOYSA-N
XLogP3.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.29
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

N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
N-(2,4-difluorophenyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465588
N-(2,4-difluorophenyl)-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 17026519
N-(2,4-difluorophenyl)-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696408
2,6-dichloro-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 26722050
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
6-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)-5-methylpyridine-2-carboxamide
CID 11057862
N-(2,4-difluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 1471117
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 67840861) is N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide is Cc1nc(=S)c(C(=O)Nc2ccc(F)cc2F)c(C)[nH]1.
What is the InChIKey of N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is NAEHLQIIFVQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c1-6-11(13(20)17-7(2)16-6)12(19)18-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 67840861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).