2,2-dimethyl-1-quinolin-3-ylpropane-1-thione

C14H15NS — CID 134309815

IUPAC2,2-dimethyl-1-quinolin-3-ylpropane-1-thione
SMILESCC(C)(C)C(=S)c1cnc2ccccc2c1
InChIInChI=1S/C14H15NS/c1-14(2,3)13(16)11-8-10-6-4-5-7-12(10)15-9-11/h4-9H,1-3H3
InChIKeyARENDVYFXYQRLG-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.00
Rot. Bonds1

About 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione

2,2-dimethyl-1-quinolin-3-ylpropane-1-thione (PubChem CID 134309815) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione.

Molecular Properties

Compound Name2,2-dimethyl-1-quinolin-3-ylpropane-1-thione
PubChem CID134309815
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name2,2-dimethyl-1-quinolin-3-ylpropane-1-thione
SMILESCC(C)(C)C(=S)c1cnc2ccccc2c1
InChIInChI=1S/C14H15NS/c1-14(2,3)13(16)11-8-10-6-4-5-7-12(10)15-9-11/h4-9H,1-3H3
InChIKeyARENDVYFXYQRLG-UHFFFAOYSA-N
XLogP4.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-1-quinolin-3-ylpropan-1-one
CID 103446227
3,3-dimethyl-1-quinolin-3-ylbutan-1-one
CID 63892352
3-buta-2,3-dien-2-ylquinoline
CID 142698534
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
quinoline-3-carboxylate
CID 4608508
quinoline-3-carboxamide;hydrofluoride
CID 174911514
2-amino-2-methyl-1-quinolin-3-ylpentan-1-one
CID 116556948
1-quinolin-3-ylethene-1,2-dithiol
CID 72543184
cyclopentyl(quinolin-3-yl)methanone
CID 54861205
(E)-2-quinolin-3-ylbut-2-enamide
CID 174944026
1-quinolin-3-ylprop-2-en-1-one
CID 103453657
2,2-dimethyl-1-quinolin-3-ylpropan-1-ol
CID 60924299

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione?
The IUPAC name of 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione (CID 134309815) is 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione.
What is the SMILES notation for 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione?
The canonical SMILES for 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione is CC(C)(C)C(=S)c1cnc2ccccc2c1.
What is the InChIKey of 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione?
The InChIKey is ARENDVYFXYQRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-14(2,3)13(16)11-8-10-6-4-5-7-12(10)15-9-11/h4-9H,1-3H3.
What are the key properties of 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione?
2,2-dimethyl-1-quinolin-3-ylpropane-1-thione has a molecular weight of 229.35 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-quinolin-3-ylpropane-1-thione is sourced from PubChem (CID 134309815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).