2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide

C12H13FN4O2S2 — CID 82872805

IUPAC2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C12H13FN4O2S2/c1-17-6-5-8(16-17)7-15-21(18,19)10-4-2-3-9(13)11(10)12(14)20/h2-6,15H,7H2,1H3,(H2,14,20)
InChIKeyBUWGBGNEOABYHP-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.67
Rot. Bonds5

About 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide

2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 82872805) has the molecular formula C12H13FN4O2S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID82872805
Molecular FormulaC12H13FN4O2S2
Molecular Weight328.39 g/mol
Exact Mass328.05
IUPAC Name2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C12H13FN4O2S2/c1-17-6-5-8(16-17)7-15-21(18,19)10-4-2-3-9(13)11(10)12(14)20/h2-6,15H,7H2,1H3,(H2,14,20)
InChIKeyBUWGBGNEOABYHP-UHFFFAOYSA-N
XLogP0.67
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875
N-[(4-Fluorophenyl)methyl]-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 20914802
N-(3,4-difluorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 1508667
1,3-dimethyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1508669
1-ethyl-N-(2-fluoro-5-methylphenyl)pyrazole-4-sulfonamide
CID 6470601
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873460
[(1E)-2-(1,3-dimethylpyrazol-4-yl)-1-azavinyl][(4-methylphenyl)sulfonyl]amine
CID 6873384
1,3-dimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089490
1-ethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089857

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 82872805) is 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is Cn1ccc(CNS(=O)(=O)c2cccc(F)c2C(N)=S)n1.
What is the InChIKey of 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is BUWGBGNEOABYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S2/c1-17-6-5-8(16-17)7-15-21(18,19)10-4-2-3-9(13)11(10)12(14)20/h2-6,15H,7H2,1H3,(H2,14,20).
What are the key properties of 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 328.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 82872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).