4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide

C15H28N2S — CID 65247296

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CCCC2CCCCC21)C(N)=S
InChIInChI=1S/C15H28N2S/c1-15(2,14(16)18)9-11-17-10-5-7-12-6-3-4-8-13(12)17/h12-13H,3-11H2,1-2H3,(H2,16,18)
InChIKeyYTNRXGBVIVUJCV-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.34
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 65247296) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
PubChem CID65247296
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CCCC2CCCCC21)C(N)=S
InChIInChI=1S/C15H28N2S/c1-15(2,14(16)18)9-11-17-10-5-7-12-6-3-4-8-13(12)17/h12-13H,3-11H2,1-2H3,(H2,16,18)
InChIKeyYTNRXGBVIVUJCV-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide with MolForge

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Related Compounds

1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide
CID 65247183
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylbutan-2-ol
CID 79361995
1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide
CID 65249374
2,2-dimethyl-4-(2-propylpiperidin-1-yl)butanethioamide
CID 83056160
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
CID 106712234
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide
CID 102728063
2-amino-6-(2-cyclopentylpyrrolidin-1-yl)-2-methylhexan-1-ol
CID 64826534
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpentanamide
CID 65324919
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-ol
CID 62623035
2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide
CID 65248640
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
CID 55098178

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide (CID 65247296) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide is CC(C)(CCN1CCCC2CCCCC21)C(N)=S.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is YTNRXGBVIVUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-15(2,14(16)18)9-11-17-10-5-7-12-6-3-4-8-13(12)17/h12-13H,3-11H2,1-2H3,(H2,16,18).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 268.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65247296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).