3-methyl-1-propan-2-ylpyridine-2-thione

C9H13NS — CID 89002139

IUPAC3-methyl-1-propan-2-ylpyridine-2-thione
SMILESCc1cccn(C(C)C)c1=S
InChIInChI=1S/C9H13NS/c1-7(2)10-6-4-5-8(3)9(10)11/h4-7H,1-3H3
InChIKeyZJUUKKZFOMVOSP-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.11
Rot. Bonds1

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

3-methyl-1-propan-2-ylpyridine-2-thione (PubChem CID 89002139) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylpyridine-2-thione.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylpyridine-2-thione
PubChem CID89002139
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-methyl-1-propan-2-ylpyridine-2-thione
SMILESCc1cccn(C(C)C)c1=S
InChIInChI=1S/C9H13NS/c1-7(2)10-6-4-5-8(3)9(10)11/h4-7H,1-3H3
InChIKeyZJUUKKZFOMVOSP-UHFFFAOYSA-N
XLogP3.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.11
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-propan-2-ylpyridine-2-thione?
The IUPAC name of 3-methyl-1-propan-2-ylpyridine-2-thione (CID 89002139) is 3-methyl-1-propan-2-ylpyridine-2-thione.
What is the SMILES notation for 3-methyl-1-propan-2-ylpyridine-2-thione?
The canonical SMILES for 3-methyl-1-propan-2-ylpyridine-2-thione is Cc1cccn(C(C)C)c1=S.
What is the InChIKey of 3-methyl-1-propan-2-ylpyridine-2-thione?
The InChIKey is ZJUUKKZFOMVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-7(2)10-6-4-5-8(3)9(10)11/h4-7H,1-3H3.
What are the key properties of 3-methyl-1-propan-2-ylpyridine-2-thione?
3-methyl-1-propan-2-ylpyridine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylpyridine-2-thione is sourced from PubChem (CID 89002139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).