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

C17H16N4O3S2 — CID 52916654

IUPAC3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESCOc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=S)cc1
InChIInChI=1S/C17H16N4O3S2/c1-24-13-6-2-11(3-7-13)16-15(17(18)25)10-21(20-16)12-4-8-14(9-5-12)26(19,22)23/h2-10H,1H3,(H2,18,25)(H2,19,22,23)
InChIKeyMMIAHQBRBKLXSI-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.83
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (PubChem CID 52916654) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
PubChem CID52916654
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESCOc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=S)cc1
InChIInChI=1S/C17H16N4O3S2/c1-24-13-6-2-11(3-7-13)16-15(17(18)25)10-21(20-16)12-4-8-14(9-5-12)26(19,22)23/h2-10H,1H3,(H2,18,25)(H2,19,22,23)
InChIKeyMMIAHQBRBKLXSI-UHFFFAOYSA-N
XLogP1.83
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (CID 52916654) is 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The InChIKey is MMIAHQBRBKLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-24-13-6-2-11(3-7-13)16-15(17(18)25)10-21(20-16)12-4-8-14(9-5-12)26(19,22)23/h2-10H,1H3,(H2,18,25)(H2,19,22,23).
What are the key properties of 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide has a molecular weight of 388.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 52916654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).