2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide

C11H11FN4O3S2 — CID 106399377

IUPAC2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)no1
InChIInChI=1S/C11H11FN4O3S2/c1-6-15-9(16-19-6)5-14-21(17,18)8-4-2-3-7(12)10(8)11(13)20/h2-4,14H,5H2,1H3,(H2,13,20)
InChIKeyQGIRPBLNPSGGDL-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.63
Rot. Bonds5

About 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide

2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106399377) has the molecular formula C11H11FN4O3S2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106399377
Molecular FormulaC11H11FN4O3S2
Molecular Weight330.37 g/mol
Exact Mass330.03
IUPAC Name2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)no1
InChIInChI=1S/C11H11FN4O3S2/c1-6-15-9(16-19-6)5-14-21(17,18)8-4-2-3-7(12)10(8)11(13)20/h2-4,14H,5H2,1H3,(H2,13,20)
InChIKeyQGIRPBLNPSGGDL-UHFFFAOYSA-N
XLogP0.63
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]naphthalene-1-sulfonamide
CID 103740945
2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
CID 83016871
2-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106401506
2,4-difluoro-3-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410322
2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
CID 115407199
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
2-amino-4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391941
3-amino-2,4-dichloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391987
2-amino-3-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 114183521
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391937
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 106399377) is 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide is Cc1nc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)no1.
What is the InChIKey of 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is QGIRPBLNPSGGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S2/c1-6-15-9(16-19-6)5-14-21(17,18)8-4-2-3-7(12)10(8)11(13)20/h2-4,14H,5H2,1H3,(H2,13,20).
What are the key properties of 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 330.37 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106399377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).