3-methyl-1-propylpyridine-2-thione

C9H13NS — CID 12607222

IUPAC3-methyl-1-propylpyridine-2-thione
SMILESCCCn1cccc(C)c1=S
InChIInChI=1S/C9H13NS/c1-3-6-10-7-4-5-8(2)9(10)11/h4-5,7H,3,6H2,1-2H3
InChIKeyDSOYPEHINJBJAC-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.94
Rot. Bonds2

About 3-methyl-1-propylpyridine-2-thione

3-methyl-1-propylpyridine-2-thione (PubChem CID 12607222) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-1-propylpyridine-2-thione.

Molecular Properties

Compound Name3-methyl-1-propylpyridine-2-thione
PubChem CID12607222
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-methyl-1-propylpyridine-2-thione
SMILESCCCn1cccc(C)c1=S
InChIInChI=1S/C9H13NS/c1-3-6-10-7-4-5-8(2)9(10)11/h4-5,7H,3,6H2,1-2H3
InChIKeyDSOYPEHINJBJAC-UHFFFAOYSA-N
XLogP2.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.94
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-methyl-1-propylpyridine-2-thione?
The IUPAC name of 3-methyl-1-propylpyridine-2-thione (CID 12607222) is 3-methyl-1-propylpyridine-2-thione.
What is the SMILES notation for 3-methyl-1-propylpyridine-2-thione?
The canonical SMILES for 3-methyl-1-propylpyridine-2-thione is CCCn1cccc(C)c1=S.
What is the InChIKey of 3-methyl-1-propylpyridine-2-thione?
The InChIKey is DSOYPEHINJBJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-6-10-7-4-5-8(2)9(10)11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 3-methyl-1-propylpyridine-2-thione?
3-methyl-1-propylpyridine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propylpyridine-2-thione is sourced from PubChem (CID 12607222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).