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

C16H29N3OS — CID 94743834

IUPAC(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESS=C(NCCN1CCOCC1)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H29N3OS/c21-16(17-7-9-18-10-12-20-13-11-18)19-8-3-5-14-4-1-2-6-15(14)19/h14-15H,1-13H2,(H,17,21)/t14-,15+/m1/s1
InChIKeyNAEAYZQUIQLPND-CABCVRRESA-N
MW311.50 g/mol
LogP1.85
Rot. Bonds3

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

(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 94743834) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID94743834
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESS=C(NCCN1CCOCC1)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H29N3OS/c21-16(17-7-9-18-10-12-20-13-11-18)19-8-3-5-14-4-1-2-6-15(14)19/h14-15H,1-13H2,(H,17,21)/t14-,15+/m1/s1
InChIKeyNAEAYZQUIQLPND-CABCVRRESA-N
XLogP1.85
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 94743834) is (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is S=C(NCCN1CCOCC1)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is NAEAYZQUIQLPND-CABCVRRESA-N. The full InChI is InChI=1S/C16H29N3OS/c21-16(17-7-9-18-10-12-20-13-11-18)19-8-3-5-14-4-1-2-6-15(14)19/h14-15H,1-13H2,(H,17,21)/t14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
(4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 311.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(2-morpholin-4-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 94743834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).