3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione

C20H19NOS — CID 71654678

IUPAC3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione
SMILESCOc1cccn(Cc2ccc(-c3ccccc3C)cc2)c1=S
InChIInChI=1S/C20H19NOS/c1-15-6-3-4-7-18(15)17-11-9-16(10-12-17)14-21-13-5-8-19(22-2)20(21)23/h3-13H,14H2,1-2H3
InChIKeyWRWISZFBWSGKOA-UHFFFAOYSA-N
MW321.45 g/mol
LogP5.25
Rot. Bonds4

About 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione

3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione (PubChem CID 71654678) has the molecular formula C20H19NOS and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione.

Molecular Properties

Compound Name3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione
PubChem CID71654678
Molecular FormulaC20H19NOS
Molecular Weight321.45 g/mol
Exact Mass321.12
IUPAC Name3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione
SMILESCOc1cccn(Cc2ccc(-c3ccccc3C)cc2)c1=S
InChIInChI=1S/C20H19NOS/c1-15-6-3-4-7-18(15)17-11-9-16(10-12-17)14-21-13-5-8-19(22-2)20(21)23/h3-13H,14H2,1-2H3
InChIKeyWRWISZFBWSGKOA-UHFFFAOYSA-N
XLogP5.25
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71655659
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CID 11715569
3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione
CID 71138910
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
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1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
4-[[2-(2-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560557
4-benzyl-3-(2-methoxyphenyl)-5-[(2-phenylphenyl)methyl]-1,2,4-triazole
CID 102243934
1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfinylmethyl]phenyl]benzene
CID 70431947
2-[4-methoxy-3-(2-methylphenyl)phenyl]ethanamine
CID 82038847
[3-methoxy-4-(2-methylphenyl)phenyl]methanamine
CID 154814905

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione?
The IUPAC name of 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione (CID 71654678) is 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione.
What is the SMILES notation for 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione?
The canonical SMILES for 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione is COc1cccn(Cc2ccc(-c3ccccc3C)cc2)c1=S.
What is the InChIKey of 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione?
The InChIKey is WRWISZFBWSGKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c1-15-6-3-4-7-18(15)17-11-9-16(10-12-17)14-21-13-5-8-19(22-2)20(21)23/h3-13H,14H2,1-2H3.
What are the key properties of 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione?
3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione has a molecular weight of 321.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione is sourced from PubChem (CID 71654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).