3-methyl-1H-pyridine-2-thione

C6H7NS — CID 5371450

IUPAC3-methyl-1H-pyridine-2-thione
SMILESCc1ccc[nH]c1=S
InChIInChI=1S/C6H7NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKeyOXDOMAKPLZVHCE-UHFFFAOYSA-N
MW125.20 g/mol
LogP2.05
Rot. Bonds

About 3-methyl-1H-pyridine-2-thione

3-methyl-1H-pyridine-2-thione (PubChem CID 5371450) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 3-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-methyl-1H-pyridine-2-thione
PubChem CID5371450
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name3-methyl-1H-pyridine-2-thione
SMILESCc1ccc[nH]c1=S
InChIInChI=1S/C6H7NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKeyOXDOMAKPLZVHCE-UHFFFAOYSA-N
XLogP2.05
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-1H-pyridine-2-thione?
The IUPAC name of 3-methyl-1H-pyridine-2-thione (CID 5371450) is 3-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-methyl-1H-pyridine-2-thione?
The canonical SMILES for 3-methyl-1H-pyridine-2-thione is Cc1ccc[nH]c1=S.
What is the InChIKey of 3-methyl-1H-pyridine-2-thione?
The InChIKey is OXDOMAKPLZVHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8).
What are the key properties of 3-methyl-1H-pyridine-2-thione?
3-methyl-1H-pyridine-2-thione has a molecular weight of 125.20 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 5371450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).