(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate

C20H17ClN2O2S2 — CID 1392072

IUPAC(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1
InChIInChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12H,8-11H2,(H,22,24)
InChIKeyLNTXOXYPBIGGHW-UHFFFAOYSA-N
MW416.96 g/mol
LogP4.56
Rot. Bonds2

About (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate

(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate (PubChem CID 1392072) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate
PubChem CID1392072
Molecular FormulaC20H17ClN2O2S2
Molecular Weight416.96 g/mol
Exact Mass416.04
IUPAC Name(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1
InChIInChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12H,8-11H2,(H,22,24)
InChIKeyLNTXOXYPBIGGHW-UHFFFAOYSA-N
XLogP4.56
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 54.56
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 (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate?
The IUPAC name of (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate (CID 1392072) is (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate?
The canonical SMILES for (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1.
What is the InChIKey of (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate?
The InChIKey is LNTXOXYPBIGGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12H,8-11H2,(H,22,24).
What are the key properties of (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate?
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate has a molecular weight of 416.96 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) morpholine-4-carbodithioate is sourced from PubChem (CID 1392072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).