4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

C13H16FN5O3S2 — CID 15764923

IUPAC4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H16FN5O3S2/c1-4-24(21,22)17-10-6-11(9(14)5-8(10)12(15)23)19-13(20)18(3)7(2)16-19/h5-6,17H,4H2,1-3H3,(H2,15,23)
InChIKeyBCHBVCJKMPYLOK-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.41
Rot. Bonds5

About 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (PubChem CID 15764923) has the molecular formula C13H16FN5O3S2 and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
PubChem CID15764923
Molecular FormulaC13H16FN5O3S2
Molecular Weight373.44 g/mol
Exact Mass373.07
IUPAC Name4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H16FN5O3S2/c1-4-24(21,22)17-10-6-11(9(14)5-8(10)12(15)23)19-13(20)18(3)7(2)16-19/h5-6,17H,4H2,1-3H3,(H2,15,23)
InChIKeyBCHBVCJKMPYLOK-UHFFFAOYSA-N
XLogP0.41
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.41
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-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (CID 15764923) is 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is CCS(=O)(=O)Nc1cc(-n2nc(C)n(C)c2=O)c(F)cc1C(N)=S.
What is the InChIKey of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is BCHBVCJKMPYLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O3S2/c1-4-24(21,22)17-10-6-11(9(14)5-8(10)12(15)23)19-13(20)18(3)7(2)16-19/h5-6,17H,4H2,1-3H3,(H2,15,23).
What are the key properties of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 373.44 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).