2-methyl-3H-pyridine-4-thione

C6H7NS — CID 45116200

IUPAC2-methyl-3H-pyridine-4-thione
SMILESCC1=NC=CC(=S)C1
InChIInChI=1S/C6H7NS/c1-5-4-6(8)2-3-7-5/h2-3H,4H2,1H3
InChIKeyASFGUZKLXBECSU-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.73
Rot. Bonds

About 2-methyl-3H-pyridine-4-thione

2-methyl-3H-pyridine-4-thione (PubChem CID 45116200) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2-methyl-3H-pyridine-4-thione.

Molecular Properties

Compound Name2-methyl-3H-pyridine-4-thione
PubChem CID45116200
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2-methyl-3H-pyridine-4-thione
SMILESCC1=NC=CC(=S)C1
InChIInChI=1S/C6H7NS/c1-5-4-6(8)2-3-7-5/h2-3H,4H2,1H3
InChIKeyASFGUZKLXBECSU-UHFFFAOYSA-N
XLogP1.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', '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-3H-pyridine-4-thione?
The IUPAC name of 2-methyl-3H-pyridine-4-thione (CID 45116200) is 2-methyl-3H-pyridine-4-thione.
What is the SMILES notation for 2-methyl-3H-pyridine-4-thione?
The canonical SMILES for 2-methyl-3H-pyridine-4-thione is CC1=NC=CC(=S)C1.
What is the InChIKey of 2-methyl-3H-pyridine-4-thione?
The InChIKey is ASFGUZKLXBECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-5-4-6(8)2-3-7-5/h2-3H,4H2,1H3.
What are the key properties of 2-methyl-3H-pyridine-4-thione?
2-methyl-3H-pyridine-4-thione has a molecular weight of 125.20 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-pyridine-4-thione is sourced from PubChem (CID 45116200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).