3-ethenyl-1-propan-2-ylpyridine-2-thione

C10H13NS — CID 20785726

IUPAC3-ethenyl-1-propan-2-ylpyridine-2-thione
SMILESC=Cc1cccn(C(C)C)c1=S
InChIInChI=1S/C10H13NS/c1-4-9-6-5-7-11(8(2)3)10(9)12/h4-8H,1H2,2-3H3
InChIKeyIDCUPHSGNLYZCN-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.44
Rot. Bonds2

About 3-ethenyl-1-propan-2-ylpyridine-2-thione

3-ethenyl-1-propan-2-ylpyridine-2-thione (PubChem CID 20785726) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-ethenyl-1-propan-2-ylpyridine-2-thione.

Molecular Properties

Compound Name3-ethenyl-1-propan-2-ylpyridine-2-thione
PubChem CID20785726
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-ethenyl-1-propan-2-ylpyridine-2-thione
SMILESC=Cc1cccn(C(C)C)c1=S
InChIInChI=1S/C10H13NS/c1-4-9-6-5-7-11(8(2)3)10(9)12/h4-8H,1H2,2-3H3
InChIKeyIDCUPHSGNLYZCN-UHFFFAOYSA-N
XLogP3.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.44
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 3-ethenyl-1-propan-2-ylpyridine-2-thione?
The IUPAC name of 3-ethenyl-1-propan-2-ylpyridine-2-thione (CID 20785726) is 3-ethenyl-1-propan-2-ylpyridine-2-thione.
What is the SMILES notation for 3-ethenyl-1-propan-2-ylpyridine-2-thione?
The canonical SMILES for 3-ethenyl-1-propan-2-ylpyridine-2-thione is C=Cc1cccn(C(C)C)c1=S.
What is the InChIKey of 3-ethenyl-1-propan-2-ylpyridine-2-thione?
The InChIKey is IDCUPHSGNLYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-4-9-6-5-7-11(8(2)3)10(9)12/h4-8H,1H2,2-3H3.
What are the key properties of 3-ethenyl-1-propan-2-ylpyridine-2-thione?
3-ethenyl-1-propan-2-ylpyridine-2-thione has a molecular weight of 179.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-propan-2-ylpyridine-2-thione is sourced from PubChem (CID 20785726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).