3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione

C13H12N2O3S — CID 162665662

IUPAC3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione
SMILESCc1c(O)c(=S)ccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3S/c1-9-13(16)12(19)6-7-14(9)8-10-2-4-11(5-3-10)15(17)18/h2-7,16H,8H2,1H3
InChIKeyNXZZTUJVOJAIFI-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.19
Rot. Bonds3

About 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione

3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione (PubChem CID 162665662) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione
PubChem CID162665662
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione
SMILESCc1c(O)c(=S)ccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3S/c1-9-13(16)12(19)6-7-14(9)8-10-2-4-11(5-3-10)15(17)18/h2-7,16H,8H2,1H3
InChIKeyNXZZTUJVOJAIFI-UHFFFAOYSA-N
XLogP3.19
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
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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Related Compounds

4-hydroxy-3-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]imidazol-2-one
CID 90969522
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
1-[(4-nitrophenyl)methyl]pyridin-2-imine
CID 14146119
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
CID 23008585
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
CID 174506906
2-methyl-3-[(4-nitrophenyl)methoxy]-1-phenylpyridine-4-thione
CID 101135447

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione?
The IUPAC name of 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione (CID 162665662) is 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione.
What is the SMILES notation for 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione?
The canonical SMILES for 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione is Cc1c(O)c(=S)ccn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione?
The InChIKey is NXZZTUJVOJAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-13(16)12(19)6-7-14(9)8-10-2-4-11(5-3-10)15(17)18/h2-7,16H,8H2,1H3.
What are the key properties of 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione?
3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione has a molecular weight of 276.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione is sourced from PubChem (CID 162665662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).