[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate

C24H24N2O2S — CID 22847527

IUPAC[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate
SMILESCNC(=S)[C@]1(c2cnc3ccccc3c2)CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O2S/c1-25-23(29)24(19-15-18-11-5-6-12-20(18)26-16-19)14-8-7-13-21(24)28-22(27)17-9-3-2-4-10-17/h2-6,9-12,15-16,21H,7-8,13-14H2,1H3,(H,25,29)/t21-,24+/m1/s1
InChIKeyPASSJQFEWLCOCW-QPPBQGQZSA-N
MW404.54 g/mol
LogP4.82
Rot. Bonds4

About [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate

[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate (PubChem CID 22847527) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate
PubChem CID22847527
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate
SMILESCNC(=S)[C@]1(c2cnc3ccccc3c2)CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O2S/c1-25-23(29)24(19-15-18-11-5-6-12-20(18)26-16-19)14-8-7-13-21(24)28-22(27)17-9-3-2-4-10-17/h2-6,9-12,15-16,21H,7-8,13-14H2,1H3,(H,25,29)/t21-,24+/m1/s1
InChIKeyPASSJQFEWLCOCW-QPPBQGQZSA-N
XLogP4.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate?
The IUPAC name of [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate (CID 22847527) is [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate?
The canonical SMILES for [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate is CNC(=S)[C@]1(c2cnc3ccccc3c2)CCCC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate?
The InChIKey is PASSJQFEWLCOCW-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-25-23(29)24(19-15-18-11-5-6-12-20(18)26-16-19)14-8-7-13-21(24)28-22(27)17-9-3-2-4-10-17/h2-6,9-12,15-16,21H,7-8,13-14H2,1H3,(H,25,29)/t21-,24+/m1/s1.
What are the key properties of [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate?
[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate has a molecular weight of 404.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate is sourced from PubChem (CID 22847527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).