2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione

C23H18ClN3OS — CID 18369440

IUPAC2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=S)cc2-c2ccncc2)cc1
InChIInChI=1S/C23H18ClN3OS/c1-28-20-8-4-18(5-9-20)23-21(17-10-12-25-13-11-17)14-22(29)27(26-23)15-16-2-6-19(24)7-3-16/h2-14H,15H2,1H3
InChIKeyRCUDLFXDHVYQST-UHFFFAOYSA-N
MW419.94 g/mol
LogP6.05
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione

2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione (PubChem CID 18369440) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione
PubChem CID18369440
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=S)cc2-c2ccncc2)cc1
InChIInChI=1S/C23H18ClN3OS/c1-28-20-8-4-18(5-9-20)23-21(17-10-12-25-13-11-17)14-22(29)27(26-23)15-16-2-6-19(24)7-3-16/h2-14H,15H2,1H3
InChIKeyRCUDLFXDHVYQST-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione (CID 18369440) is 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione is COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=S)cc2-c2ccncc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione?
The InChIKey is RCUDLFXDHVYQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-28-20-8-4-18(5-9-20)23-21(17-10-12-25-13-11-17)14-22(29)27(26-23)15-16-2-6-19(24)7-3-16/h2-14H,15H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione?
2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione has a molecular weight of 419.94 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione is sourced from PubChem (CID 18369440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).