4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide

C13H16N4O2S2 — CID 107463279

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCCc1nn(C)cc1NS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-3-11-12(8-17(2)15-11)16-21(18,19)10-6-4-9(5-7-10)13(14)20/h4-8,16H,3H2,1-2H3,(H2,14,20)
InChIKeyFYXVYKZHUMGPGU-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.42
Rot. Bonds5

About 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide

4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 107463279) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide
PubChem CID107463279
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCCc1nn(C)cc1NS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-3-11-12(8-17(2)15-11)16-21(18,19)10-6-4-9(5-7-10)13(14)20/h4-8,16H,3H2,1-2H3,(H2,14,20)
InChIKeyFYXVYKZHUMGPGU-UHFFFAOYSA-N
XLogP1.42
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.42
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

N-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-hydroxyethyl)benzenesulfonamide
CID 106000585
3-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 107463285
4-amino-3-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzenesulfonamide
CID 107463815
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methoxybenzenesulfonamide
CID 107462034
3-(aminomethyl)-N-(3-ethyl-1-methylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 107462572
3-(aminomethyl)-N-(3-ethyl-1-methylpyrazol-4-yl)benzenesulfonamide
CID 107462568
2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)pyridine-4-sulfonamide
CID 107462605
N-(3-ethyl-1-methylpyrazol-4-yl)-3-(1-hydroxyethyl)benzenesulfonamide
CID 107464429
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920416
(3-ethyl-1-methylpyrazol-4-yl)thiourea
CID 107462555
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 107463267
3-ethyl-N-(ethylsulfonimidoyl)-1-methylpyrazol-4-amine
CID 164648393

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide (CID 107463279) is 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide is CCc1nn(C)cc1NS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is FYXVYKZHUMGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-11-12(8-17(2)15-11)16-21(18,19)10-6-4-9(5-7-10)13(14)20/h4-8,16H,3H2,1-2H3,(H2,14,20).
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide?
4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107463279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).