1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide

C14H12N4O2S3 — CID 52916762

IUPAC1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1
InChIInChI=1S/C14H12N4O2S3/c15-14(21)11-8-18(17-13(11)12-2-1-7-22-12)9-3-5-10(6-4-9)23(16,19)20/h1-8H,(H2,15,21)(H2,16,19,20)
InChIKeyNLTYGOPVYNEYIC-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.88
Rot. Bonds4

About 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide

1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide (PubChem CID 52916762) has the molecular formula C14H12N4O2S3 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide
PubChem CID52916762
Molecular FormulaC14H12N4O2S3
Molecular Weight364.48 g/mol
Exact Mass364.01
IUPAC Name1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1
InChIInChI=1S/C14H12N4O2S3/c15-14(21)11-8-18(17-13(11)12-2-1-7-22-12)9-3-5-10(6-4-9)23(16,19)20/h1-8H,(H2,15,21)(H2,16,19,20)
InChIKeyNLTYGOPVYNEYIC-UHFFFAOYSA-N
XLogP1.88
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.88
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

5-[1-(4-Methylphenyl)-1,2,3-Triazol-4-Yl]thiophene-2-Sulfonamide
CID 71770791
[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 6904022
3-nitro-4-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 9649777
4-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 9670310
nitric acid;2-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]guanidine
CID 16239028
5-[1-(3-Methylphenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770790
1-(4-Sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 76314647
(5S)-5-[3-chloro-5-(1-phenylpyrazol-4-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775351
[5-(1-Phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344908
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenesulfonamide
CID 24816641
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 2820356

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide (CID 52916762) is 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide is NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide?
The InChIKey is NLTYGOPVYNEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S3/c15-14(21)11-8-18(17-13(11)12-2-1-7-22-12)9-3-5-10(6-4-9)23(16,19)20/h1-8H,(H2,15,21)(H2,16,19,20).
What are the key properties of 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide?
1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide has a molecular weight of 364.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carbothioamide is sourced from PubChem (CID 52916762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).