1,3-dimethylpyridine-4-thione

C7H9NS — CID 59585191

IUPAC1,3-dimethylpyridine-4-thione
SMILESCc1cn(C)ccc1=S
InChIInChI=1S/C7H9NS/c1-6-5-8(2)4-3-7(6)9/h3-5H,1-2H3
InChIKeyRVNYPGWHIZJEKC-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.06
Rot. Bonds

About 1,3-dimethylpyridine-4-thione

1,3-dimethylpyridine-4-thione (PubChem CID 59585191) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 1,3-dimethylpyridine-4-thione.

Molecular Properties

Compound Name1,3-dimethylpyridine-4-thione
PubChem CID59585191
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name1,3-dimethylpyridine-4-thione
SMILESCc1cn(C)ccc1=S
InChIInChI=1S/C7H9NS/c1-6-5-8(2)4-3-7(6)9/h3-5H,1-2H3
InChIKeyRVNYPGWHIZJEKC-UHFFFAOYSA-N
XLogP2.06
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-dimethylpyridine-4-thione?
The IUPAC name of 1,3-dimethylpyridine-4-thione (CID 59585191) is 1,3-dimethylpyridine-4-thione.
What is the SMILES notation for 1,3-dimethylpyridine-4-thione?
The canonical SMILES for 1,3-dimethylpyridine-4-thione is Cc1cn(C)ccc1=S.
What is the InChIKey of 1,3-dimethylpyridine-4-thione?
The InChIKey is RVNYPGWHIZJEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-5-8(2)4-3-7(6)9/h3-5H,1-2H3.
What are the key properties of 1,3-dimethylpyridine-4-thione?
1,3-dimethylpyridine-4-thione has a molecular weight of 139.22 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyridine-4-thione is sourced from PubChem (CID 59585191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).