N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide

C22H17BrClN3O2S2 — CID 166135596

IUPACN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrClN3O2S2/c23-17-8-12-19(13-9-17)31(28,29)26-22(30)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,30)
InChIKeyVBGOWVHAMJOKNM-UHFFFAOYSA-N
MW534.89 g/mol
LogP5.17
Rot. Bonds4

About N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide

N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 166135596) has the molecular formula C22H17BrClN3O2S2 and a molecular weight of 534.89 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID166135596
Molecular FormulaC22H17BrClN3O2S2
Molecular Weight534.89 g/mol
Exact Mass532.96
IUPAC NameN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrClN3O2S2/c23-17-8-12-19(13-9-17)31(28,29)26-22(30)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,30)
InChIKeyVBGOWVHAMJOKNM-UHFFFAOYSA-N
XLogP5.17
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.89
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 166135596) is N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide is O=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VBGOWVHAMJOKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2S2/c23-17-8-12-19(13-9-17)31(28,29)26-22(30)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,30).
What are the key properties of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 534.89 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 166135596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).