N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide

C23H20ClN3O2S2 — CID 176792179

IUPACN-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C23H20ClN3O2S2/c24-19-13-11-18(12-14-19)22-21(17-7-3-1-4-8-17)15-16-27(25-22)23(30)26-31(28,29)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,26,30)
InChIKeyZQOTVNWFJVFIET-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.80
Rot. Bonds4

About N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide

N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide (PubChem CID 176792179) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
PubChem CID176792179
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC NameN-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C23H20ClN3O2S2/c24-19-13-11-18(12-14-19)22-21(17-7-3-1-4-8-17)15-16-27(25-22)23(30)26-31(28,29)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,26,30)
InChIKeyZQOTVNWFJVFIET-UHFFFAOYSA-N
XLogP4.80
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.80
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-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The IUPAC name of N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide (CID 176792179) is N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The canonical SMILES for N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide is O=S(=O)(NC(=S)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The InChIKey is ZQOTVNWFJVFIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c24-19-13-11-18(12-14-19)22-21(17-7-3-1-4-8-17)15-16-27(25-22)23(30)26-31(28,29)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,26,30).
What are the key properties of N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide has a molecular weight of 470.02 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide is sourced from PubChem (CID 176792179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).