1-methylpyridine-4-thione

C12H14N2S2 — CID 139058419

IUPAC1-methylpyridine-4-thione
SMILESCn1ccc(=S)cc1.Cn1ccc(=S)cc1
InChIInChI=1S/2C6H7NS/c2*1-7-4-2-6(8)3-5-7/h2*2-5H,1H3
InChIKeyRXBSPBQJUPREIW-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.51
Rot. Bonds

About 1-methylpyridine-4-thione

1-methylpyridine-4-thione (PubChem CID 139058419) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-methylpyridine-4-thione.

Molecular Properties

Compound Name1-methylpyridine-4-thione
PubChem CID139058419
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name1-methylpyridine-4-thione
SMILESCn1ccc(=S)cc1.Cn1ccc(=S)cc1
InChIInChI=1S/2C6H7NS/c2*1-7-4-2-6(8)3-5-7/h2*2-5H,1H3
InChIKeyRXBSPBQJUPREIW-UHFFFAOYSA-N
XLogP3.51
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methylpyridine-4(1H)-thione
CID 522324
CID 139145806
CID 139145806
(E)-4-(dimethylamino)but-3-ene-2-thione
CID 15179161
1-ethylpyridine-4(1H)-thione
CID 14302455
1-Propan-2-ylpyridine-4-thione
CID 14302457
1-[2-(Dimethylamino)ethyl]pyridine-4-thione
CID 14302460
Ethane;1-methylpyridine-4-thione
CID 90803615
(Z)-4-[ethyl(methyl)amino]but-3-ene-2-thione
CID 141832777
1-Propylpyridine-4-thione
CID 14302456
N,N-Dimethyl-2-(4-sulfanylidenepyridin-1-YL)ethanethioamide
CID 14302760
1-(Dimethylamino)pyridine-4(1H)-thione
CID 71341173

Frequently Asked Questions

What is the IUPAC name of 1-methylpyridine-4-thione?
The IUPAC name of 1-methylpyridine-4-thione (CID 139058419) is 1-methylpyridine-4-thione.
What is the SMILES notation for 1-methylpyridine-4-thione?
The canonical SMILES for 1-methylpyridine-4-thione is Cn1ccc(=S)cc1.Cn1ccc(=S)cc1.
What is the InChIKey of 1-methylpyridine-4-thione?
The InChIKey is RXBSPBQJUPREIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NS/c2*1-7-4-2-6(8)3-5-7/h2*2-5H,1H3.
What are the key properties of 1-methylpyridine-4-thione?
1-methylpyridine-4-thione has a molecular weight of 250.39 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridine-4-thione is sourced from PubChem (CID 139058419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).