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

C16H13BrN4O2S2 — CID 52916761

IUPAC3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4O2S2/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)
InChIKeyBPTJTOKLBQOJQR-UHFFFAOYSA-N
MW437.34 g/mol
LogP2.58
Rot. Bonds4

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

3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (PubChem CID 52916761) has the molecular formula C16H13BrN4O2S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
PubChem CID52916761
Molecular FormulaC16H13BrN4O2S2
Molecular Weight437.34 g/mol
Exact Mass435.97
IUPAC Name3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4O2S2/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)
InChIKeyBPTJTOKLBQOJQR-UHFFFAOYSA-N
XLogP2.58
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

SC-558
CID 1396
4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
CID 25227548
4-[4-Bromo-5-(4-chloro-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 10669397
4-(4-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 46229201
N-benzyl-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 20914812
Pyrazolyl benzenesulfonamide derivative, 9a
CID 25227547
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 5497333
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 5508897
4-(4-Cyano-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 10664738
N-(2-ethyl-6-methylphenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 16022099
N-[(4-Fluorophenyl)methyl]-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 20914802
3-(4-Bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
CID 57411992

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The IUPAC name of 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide (CID 52916761) is 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
The InChIKey is BPTJTOKLBQOJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2S2/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-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide?
3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide has a molecular weight of 437.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 52916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).