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

C23H19Cl2N3S2 — CID 169188877

IUPAC6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESS=C(NSc1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H19Cl2N3S2/c24-18-8-6-17(7-9-18)22-21(16-4-2-1-3-5-16)14-15-28(26-22)23(29)27-30-20-12-10-19(25)11-13-20/h1-13,21H,14-15H2,(H,27,29)
InChIKeyWHAFEFAOEWCRFI-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.77
Rot. Bonds4

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

6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide (PubChem CID 169188877) has the molecular formula C23H19Cl2N3S2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
PubChem CID169188877
Molecular FormulaC23H19Cl2N3S2
Molecular Weight472.47 g/mol
Exact Mass471.04
IUPAC Name6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESS=C(NSc1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H19Cl2N3S2/c24-18-8-6-17(7-9-18)22-21(16-4-2-1-3-5-16)14-15-28(26-22)23(29)27-30-20-12-10-19(25)11-13-20/h1-13,21H,14-15H2,(H,27,29)
InChIKeyWHAFEFAOEWCRFI-UHFFFAOYSA-N
XLogP6.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide (CID 169188877) is 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide is S=C(NSc1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The InChIKey is WHAFEFAOEWCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3S2/c24-18-8-6-17(7-9-18)22-21(16-4-2-1-3-5-16)14-15-28(26-22)23(29)27-30-20-12-10-19(25)11-13-20/h1-13,21H,14-15H2,(H,27,29).
What are the key properties of 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide?
6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide has a molecular weight of 472.47 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide is sourced from PubChem (CID 169188877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).