2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide

C15H26N2OS — CID 102726414

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S
InChIInChI=1S/C15H26N2OS/c1-3-15(2,13(16)19)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h11-12H,3-10H2,1-2H3,(H2,16,19)/t11-,12-,15?/m1/s1
InChIKeyIRDCJSOJHYFFTP-IQQIRFCMSA-N
MW282.45 g/mol
LogP2.87
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide (PubChem CID 102726414) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
PubChem CID102726414
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S
InChIInChI=1S/C15H26N2OS/c1-3-15(2,13(16)19)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h11-12H,3-10H2,1-2H3,(H2,16,19)/t11-,12-,15?/m1/s1
InChIKeyIRDCJSOJHYFFTP-IQQIRFCMSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide with MolForge

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Related Compounds

2-methyl-2-(2-propylpiperidine-1-carbonyl)butanethioamide
CID 83055527
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylbutan-1-one
CID 79810919
1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
CID 102726406
2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 114292422
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
CID 114328811
2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
CID 113270456
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 102726312
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 82747461
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-methyl-2-(4-propylpiperidine-1-carbonyl)butanethioamide
CID 113270623

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide (CID 102726414) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide is CCC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide?
The InChIKey is IRDCJSOJHYFFTP-IQQIRFCMSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-3-15(2,13(16)19)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h11-12H,3-10H2,1-2H3,(H2,16,19)/t11-,12-,15?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide has a molecular weight of 282.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide is sourced from PubChem (CID 102726414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).