4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide

C13H16N4O2S2 — CID 106920416

IUPAC4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2cn(C)nc2C)ccc1C(N)=S
InChIInChI=1S/C13H16N4O2S2/c1-8-6-10(4-5-11(8)13(14)20)21(18,19)16-12-7-17(3)15-9(12)2/h4-7,16H,1-3H3,(H2,14,20)
InChIKeyWYLXNRIQUGUJCC-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.47
Rot. Bonds4

About 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106920416) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106920416
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2cn(C)nc2C)ccc1C(N)=S
InChIInChI=1S/C13H16N4O2S2/c1-8-6-10(4-5-11(8)13(14)20)21(18,19)16-12-7-17(3)15-9(12)2/h4-7,16H,1-3H3,(H2,14,20)
InChIKeyWYLXNRIQUGUJCC-UHFFFAOYSA-N
XLogP1.47
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-bromo-N-(1,3-dimethylpyrazol-4-yl)benzenesulfonamide
CID 102803496
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
4-bromo-N-(1,3-dimethylpyrazol-4-yl)benzenesulfonamide
CID 22209076
N-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422470
4-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]benzenecarbothioamide
CID 107463279
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
N-(1,3-dimethylpyrazol-4-yl)-4-(ethylaminomethyl)benzenesulfonamide
CID 102806229
4-amino-N-(1,3-dimethylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide
CID 102803397
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920069
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935318
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106920416) is 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2cn(C)nc2C)ccc1C(N)=S.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is WYLXNRIQUGUJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8-6-10(4-5-11(8)13(14)20)21(18,19)16-12-7-17(3)15-9(12)2/h4-7,16H,1-3H3,(H2,14,20).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).