2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione

C19H16N2O3S — CID 101135447

IUPAC2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione
SMILESCc1c(OCc2ccc([N+](=O)[O-])cc2)c(=S)ccn1-c1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-14-19(24-13-15-7-9-17(10-8-15)21(22)23)18(25)11-12-20(14)16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeySMPLIMXYQDZDCU-UHFFFAOYSA-N
MW352.42 g/mol
LogP5.00
Rot. Bonds5

About 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione

2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione (PubChem CID 101135447) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione.

Molecular Properties

Compound Name2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione
PubChem CID101135447
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione
SMILESCc1c(OCc2ccc([N+](=O)[O-])cc2)c(=S)ccn1-c1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-14-19(24-13-15-7-9-17(10-8-15)21(22)23)18(25)11-12-20(14)16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeySMPLIMXYQDZDCU-UHFFFAOYSA-N
XLogP5.00
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione?
The IUPAC name of 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione (CID 101135447) is 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione.
What is the SMILES notation for 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione?
The canonical SMILES for 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione is Cc1c(OCc2ccc([N+](=O)[O-])cc2)c(=S)ccn1-c1ccccc1.
What is the InChIKey of 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione?
The InChIKey is SMPLIMXYQDZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-14-19(24-13-15-7-9-17(10-8-15)21(22)23)18(25)11-12-20(14)16-5-3-2-4-6-16/h2-12H,13H2,1H3.
What are the key properties of 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione?
2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione has a molecular weight of 352.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione is sourced from PubChem (CID 101135447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).