(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

C17H26N3OS+ — CID 8657869

IUPAC(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESC[C@@H]1CCc2ccccc2N1C(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C17H25N3OS/c1-14-6-7-15-4-2-3-5-16(15)20(14)17(22)18-8-9-19-10-12-21-13-11-19/h2-5,14H,6-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyQCDJHWRTRHWBEZ-CQSZACIVSA-O
MW320.48 g/mol
LogP0.62
Rot. Bonds3

About (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 8657869) has the molecular formula C17H26N3OS+ and a molecular weight of 320.48 g/mol. Its IUPAC name is (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID8657869
Molecular FormulaC17H26N3OS+
Molecular Weight320.48 g/mol
Exact Mass320.18
IUPAC Name(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESC[C@@H]1CCc2ccccc2N1C(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C17H25N3OS/c1-14-6-7-15-4-2-3-5-16(15)20(14)17(22)18-8-9-19-10-12-21-13-11-19/h2-5,14H,6-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyQCDJHWRTRHWBEZ-CQSZACIVSA-O
XLogP0.62
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 8657869) is (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is C[C@@H]1CCc2ccccc2N1C(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is QCDJHWRTRHWBEZ-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25N3OS/c1-14-6-7-15-4-2-3-5-16(15)20(14)17(22)18-8-9-19-10-12-21-13-11-19/h2-5,14H,6-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 320.48 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 8657869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).