5-methylsulfanyl-4-propyl-1H-pyridine-2-thione

C9H13NS2 — CID 123773569

IUPAC5-methylsulfanyl-4-propyl-1H-pyridine-2-thione
SMILESCCCc1cc(=S)[nH]cc1SC
InChIInChI=1S/C9H13NS2/c1-3-4-7-5-9(11)10-6-8(7)12-2/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyIXAABYRDOIPZEE-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.42
Rot. Bonds3

About 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione

5-methylsulfanyl-4-propyl-1H-pyridine-2-thione (PubChem CID 123773569) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-methylsulfanyl-4-propyl-1H-pyridine-2-thione
PubChem CID123773569
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name5-methylsulfanyl-4-propyl-1H-pyridine-2-thione
SMILESCCCc1cc(=S)[nH]cc1SC
InChIInChI=1S/C9H13NS2/c1-3-4-7-5-9(11)10-6-8(7)12-2/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyIXAABYRDOIPZEE-UHFFFAOYSA-N
XLogP3.42
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3-methyl-1H-pyridine-2-thione
CID 20083043
4,5-diethyl-1H-pyridine-2-thione
CID 20083049
5-ethyl-4-methyl-1H-pyridine-2-thione
CID 20083055
5-ethyl-1H-pyridine-2-thione
CID 20083057
4-ethyl-5-methyl-1H-pyridine-2-thione
CID 20083062
5-butyl-1H-pyridine-2-thione
CID 59132431
5-(2-sulfanylpropan-2-yl)-1H-pyridine-2-thione
CID 123552809
(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione
CID 134514904
4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1H-pyridine-2-thione
CID 137504137
1-(1,2-Dihydropyridin-5-yl)propane-2-thione
CID 141825539
5-propyl-1H-pyridine-2-thione
CID 142914226
ethane;5-methyl-1H-pyridine-2-thione
CID 143482038

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione?
The IUPAC name of 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione (CID 123773569) is 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione?
The canonical SMILES for 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione is CCCc1cc(=S)[nH]cc1SC.
What is the InChIKey of 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione?
The InChIKey is IXAABYRDOIPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-3-4-7-5-9(11)10-6-8(7)12-2/h5-6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione?
5-methylsulfanyl-4-propyl-1H-pyridine-2-thione has a molecular weight of 199.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-propyl-1H-pyridine-2-thione is sourced from PubChem (CID 123773569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).