3-methylidenepyridine-2-thione

C6H5NS — CID 76844684

IUPAC3-methylidenepyridine-2-thione
SMILESC=C1C=CC=NC1=S
InChIInChI=1S/C6H5NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H2
InChIKeyFXKIZUSZPHKREF-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.51
Rot. Bonds

About 3-methylidenepyridine-2-thione

3-methylidenepyridine-2-thione (PubChem CID 76844684) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-methylidenepyridine-2-thione.

Molecular Properties

Compound Name3-methylidenepyridine-2-thione
PubChem CID76844684
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name3-methylidenepyridine-2-thione
SMILESC=C1C=CC=NC1=S
InChIInChI=1S/C6H5NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H2
InChIKeyFXKIZUSZPHKREF-UHFFFAOYSA-N
XLogP1.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepyridine-2-thione?
The IUPAC name of 3-methylidenepyridine-2-thione (CID 76844684) is 3-methylidenepyridine-2-thione.
What is the SMILES notation for 3-methylidenepyridine-2-thione?
The canonical SMILES for 3-methylidenepyridine-2-thione is C=C1C=CC=NC1=S.
What is the InChIKey of 3-methylidenepyridine-2-thione?
The InChIKey is FXKIZUSZPHKREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H2.
What are the key properties of 3-methylidenepyridine-2-thione?
3-methylidenepyridine-2-thione has a molecular weight of 123.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepyridine-2-thione is sourced from PubChem (CID 76844684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).