4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione

C16H13ClN2O2S2 — CID 11405876

IUPAC4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione
SMILESCS(=O)(=O)c1ccc(-c2[nH][nH]c(=S)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15-14(16(22)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,22)
InChIKeyAPOMEDXZIQLZCP-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.46
Rot. Bonds3

About 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione

4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione (PubChem CID 11405876) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione
PubChem CID11405876
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione
SMILESCS(=O)(=O)c1ccc(-c2[nH][nH]c(=S)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15-14(16(22)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,22)
InChIKeyAPOMEDXZIQLZCP-UHFFFAOYSA-N
XLogP4.46
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione (CID 11405876) is 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione is CS(=O)(=O)c1ccc(-c2[nH][nH]c(=S)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione?
The InChIKey is APOMEDXZIQLZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15-14(16(22)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,22).
What are the key properties of 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione?
4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione has a molecular weight of 364.88 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 11405876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).