4-methyl-1-propoxypyridine-2-thione

C9H13NOS — CID 130688602

IUPAC4-methyl-1-propoxypyridine-2-thione
SMILESCCCOn1ccc(C)cc1=S
InChIInChI=1S/C9H13NOS/c1-3-6-11-10-5-4-8(2)7-9(10)12/h4-5,7H,3,6H2,1-2H3
InChIKeyCREZMMCVUIRBJT-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.36
Rot. Bonds3

About 4-methyl-1-propoxypyridine-2-thione

4-methyl-1-propoxypyridine-2-thione (PubChem CID 130688602) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 4-methyl-1-propoxypyridine-2-thione.

Molecular Properties

Compound Name4-methyl-1-propoxypyridine-2-thione
PubChem CID130688602
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name4-methyl-1-propoxypyridine-2-thione
SMILESCCCOn1ccc(C)cc1=S
InChIInChI=1S/C9H13NOS/c1-3-6-11-10-5-4-8(2)7-9(10)12/h4-5,7H,3,6H2,1-2H3
InChIKeyCREZMMCVUIRBJT-UHFFFAOYSA-N
XLogP2.36
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-1-propoxypyridine-2-thione?
The IUPAC name of 4-methyl-1-propoxypyridine-2-thione (CID 130688602) is 4-methyl-1-propoxypyridine-2-thione.
What is the SMILES notation for 4-methyl-1-propoxypyridine-2-thione?
The canonical SMILES for 4-methyl-1-propoxypyridine-2-thione is CCCOn1ccc(C)cc1=S.
What is the InChIKey of 4-methyl-1-propoxypyridine-2-thione?
The InChIKey is CREZMMCVUIRBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-6-11-10-5-4-8(2)7-9(10)12/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4-methyl-1-propoxypyridine-2-thione?
4-methyl-1-propoxypyridine-2-thione has a molecular weight of 183.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propoxypyridine-2-thione is sourced from PubChem (CID 130688602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).