(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

C13H24N2S — CID 27209341

IUPAC(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2S/c1-10(2)14-13(16)15-9-5-7-11-6-3-4-8-12(11)15/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyZWENQMPVFYLITQ-NWDGAFQWSA-N
MW240.42 g/mol
LogP2.92
Rot. Bonds1

About (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 27209341) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID27209341
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2S/c1-10(2)14-13(16)15-9-5-7-11-6-3-4-8-12(11)15/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyZWENQMPVFYLITQ-NWDGAFQWSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 115570696
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
CID 115590645
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(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
2-ethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 19654742
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione
CID 154268939

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 27209341) is (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is CC(C)NC(=S)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is ZWENQMPVFYLITQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24N2S/c1-10(2)14-13(16)15-9-5-7-11-6-3-4-8-12(11)15/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 240.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 27209341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).