3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide

C16H13ClN4O2S2 — CID 52916656

IUPAC3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-1-10(2-4-11)15-14(16(18)24)9-21(20-15)12-5-7-13(8-6-12)25(19,22)23/h1-9H,(H2,18,24)(H2,19,22,23)
InChIKeyGIIZIKPVNIZSPD-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.47
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide

3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (PubChem CID 52916656) has the molecular formula C16H13ClN4O2S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
PubChem CID52916656
Molecular FormulaC16H13ClN4O2S2
Molecular Weight392.89 g/mol
Exact Mass392.02
IUPAC Name3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-1-10(2-4-11)15-14(16(18)24)9-21(20-15)12-5-7-13(8-6-12)25(19,22)23/h1-9H,(H2,18,24)(H2,19,22,23)
InChIKeyGIIZIKPVNIZSPD-UHFFFAOYSA-N
XLogP2.47
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (CID 52916656) is 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The InChIKey is GIIZIKPVNIZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S2/c17-11-3-1-10(2-4-11)15-14(16(18)24)9-21(20-15)12-5-7-13(8-6-12)25(19,22)23/h1-9H,(H2,18,24)(H2,19,22,23).
What are the key properties of 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide has a molecular weight of 392.89 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 52916656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).