3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione

C7H9NO3S — CID 91465877

IUPAC3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione
SMILESCOc1c(O)c(C)[nH]c(=S)c1O
InChIInChI=1S/C7H9NO3S/c1-3-4(9)6(11-2)5(10)7(12)8-3/h9-10H,1-2H3,(H,8,12)
InChIKeyORPYKZXGDBNEHY-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.47
Rot. Bonds1

About 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione

3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione (PubChem CID 91465877) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione
PubChem CID91465877
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione
SMILESCOc1c(O)c(C)[nH]c(=S)c1O
InChIInChI=1S/C7H9NO3S/c1-3-4(9)6(11-2)5(10)7(12)8-3/h9-10H,1-2H3,(H,8,12)
InChIKeyORPYKZXGDBNEHY-UHFFFAOYSA-N
XLogP1.47
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione?
The IUPAC name of 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione (CID 91465877) is 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione?
The canonical SMILES for 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione is COc1c(O)c(C)[nH]c(=S)c1O.
What is the InChIKey of 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione?
The InChIKey is ORPYKZXGDBNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-3-4(9)6(11-2)5(10)7(12)8-3/h9-10H,1-2H3,(H,8,12).
What are the key properties of 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione?
3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione has a molecular weight of 187.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-methoxy-6-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 91465877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).