O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate

C22H20N2O3S — CID 1354484

IUPACO-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O3S/c25-21(23-20-7-3-5-16-4-1-2-6-19(16)20)17-8-10-18(11-9-17)27-22(28)24-12-14-26-15-13-24/h1-11H,12-15H2,(H,23,25)
InChIKeyJHNJNFUPEGBKKY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.09
Rot. Bonds3

About O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate

O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate (PubChem CID 1354484) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate.

Molecular Properties

Compound NameO-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate
PubChem CID1354484
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameO-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O3S/c25-21(23-20-7-3-5-16-4-1-2-6-19(16)20)17-8-10-18(11-9-17)27-22(28)24-12-14-26-15-13-24/h1-11H,12-15H2,(H,23,25)
InChIKeyJHNJNFUPEGBKKY-UHFFFAOYSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.09
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 O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate?
The IUPAC name of O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate (CID 1354484) is O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate.
What is the SMILES notation for O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate?
The canonical SMILES for O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate is O=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N2CCOCC2)cc1.
What is the InChIKey of O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate?
The InChIKey is JHNJNFUPEGBKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-21(23-20-7-3-5-16-4-1-2-6-19(16)20)17-8-10-18(11-9-17)27-22(28)24-12-14-26-15-13-24/h1-11H,12-15H2,(H,23,25).
What are the key properties of O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate?
O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate has a molecular weight of 392.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(naphthalen-1-ylcarbamoyl)phenyl] morpholine-4-carbothioate is sourced from PubChem (CID 1354484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).