1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide

C7H12N4O4S3 — CID 82843239

IUPAC1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide
SMILESCn1ncc(C(N)=S)c1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12N4O4S3/c1-11-7(5(3-9-11)6(8)16)10-18(14,15)4-17(2,12)13/h3,10H,4H2,1-2H3,(H2,8,16)
InChIKeyAGZAUFRBVLEDOY-UHFFFAOYSA-N
MW312.40 g/mol
LogP-1.20
Rot. Bonds5

About 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide

1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide (PubChem CID 82843239) has the molecular formula C7H12N4O4S3 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide
PubChem CID82843239
Molecular FormulaC7H12N4O4S3
Molecular Weight312.40 g/mol
Exact Mass312.00
IUPAC Name1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide
SMILESCn1ncc(C(N)=S)c1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12N4O4S3/c1-11-7(5(3-9-11)6(8)16)10-18(14,15)4-17(2,12)13/h3,10H,4H2,1-2H3,(H2,8,16)
InChIKeyAGZAUFRBVLEDOY-UHFFFAOYSA-N
XLogP-1.20
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide
CID 79499880
1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide
CID 114808481
methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
CID 114463679
N'-hydroxy-1-methyl-5-(propylsulfonylamino)pyrazole-4-carboximidamide
CID 137296099
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
CID 79500048
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
CID 79499109
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyridine-4-carboxamide
CID 79499854
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
CID 107999079
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide
CID 79499236
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
CID 79499352
N-[4-(aminomethyl)-1-methylpyrazol-5-yl]methanesulfonamide
CID 79504292

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide (CID 82843239) is 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide is Cn1ncc(C(N)=S)c1NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide?
The InChIKey is AGZAUFRBVLEDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S3/c1-11-7(5(3-9-11)6(8)16)10-18(14,15)4-17(2,12)13/h3,10H,4H2,1-2H3,(H2,8,16).
What are the key properties of 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide?
1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide has a molecular weight of 312.40 g/mol, XLogP of -1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 82843239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).