N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17F2N5OS2 — CID 24579669

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2SC(F)F)c(C)c1
InChIInChI=1S/C18H17F2N5OS2/c1-11-7-8-14(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-5-3-4-6-15(13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26)
InChIKeyWTBOFKROOBGLIZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.32
Rot. Bonds7

About N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 24579669) has the molecular formula C18H17F2N5OS2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID24579669
Molecular FormulaC18H17F2N5OS2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2SC(F)F)c(C)c1
InChIInChI=1S/C18H17F2N5OS2/c1-11-7-8-14(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-5-3-4-6-15(13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26)
InChIKeyWTBOFKROOBGLIZ-UHFFFAOYSA-N
XLogP4.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
N-(2-iodophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11691481
N-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1006914
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 1017550
N-(2-methylphenyl)-2-({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetamide
CID 1294921
N-(2,5-dimethylphenyl)-2-({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetamide
CID 2211422
N-(2-bromophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11517628
N-(2-methyl-4-sulfamoyl-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11640879
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 12006235
N-(2-phenylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 15945232
N-(4-acetamidophenyl)-2-[[1-(4-ethylphenyl)-5-tetrazolyl]thio]acetamide
CID 1078044

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 24579669) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2SC(F)F)c(C)c1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is WTBOFKROOBGLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5OS2/c1-11-7-8-14(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-5-3-4-6-15(13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 421.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 24579669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).