N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

C13H24N2S — CID 115570696

IUPACN-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCCCNC(=S)N1CCCC2CCCCC21
InChIInChI=1S/C13H24N2S/c1-2-9-14-13(16)15-10-5-7-11-6-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyZFCVZBWOBWQSTF-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.93
Rot. Bonds2

About N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 115570696) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID115570696
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC NameN-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCCCNC(=S)N1CCCC2CCCCC21
InChIInChI=1S/C13H24N2S/c1-2-9-14-13(16)15-10-5-7-11-6-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyZFCVZBWOBWQSTF-UHFFFAOYSA-N
XLogP2.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide with MolForge

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Related Compounds

(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 94743834
(4aS,8aR)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 94743828
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
CID 113224056
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047

Frequently Asked Questions

What is the IUPAC name of N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 115570696) is N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is CCCNC(=S)N1CCCC2CCCCC21.
What is the InChIKey of N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is ZFCVZBWOBWQSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-2-9-14-13(16)15-10-5-7-11-6-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16).
What are the key properties of N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 240.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 115570696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).