4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

C13H14F3N5O2S3 — CID 15240400

IUPAC4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C(N)=S
InChIInChI=1S/C13H14F3N5O2S3/c1-3-26(22,23)19-8-5-9(7(14)4-6(8)11(17)24)21-13(25)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,24)
InChIKeyGAWTVHLGLOUHRN-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.41
Rot. Bonds6

About 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (PubChem CID 15240400) has the molecular formula C13H14F3N5O2S3 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
PubChem CID15240400
Molecular FormulaC13H14F3N5O2S3
Molecular Weight425.48 g/mol
Exact Mass425.03
IUPAC Name4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C(N)=S
InChIInChI=1S/C13H14F3N5O2S3/c1-3-26(22,23)19-8-5-9(7(14)4-6(8)11(17)24)21-13(25)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,24)
InChIKeyGAWTVHLGLOUHRN-UHFFFAOYSA-N
XLogP2.41
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (CID 15240400) is 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is CCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C(N)=S.
What is the InChIKey of 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is GAWTVHLGLOUHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2S3/c1-3-26(22,23)19-8-5-9(7(14)4-6(8)11(17)24)21-13(25)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,24).
What are the key properties of 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 425.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15240400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).