[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate

C22H19NO3S — CID 1123790

IUPAC[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C22H19NO3S/c24-22(20-10-4-6-16-5-1-2-9-19(16)20)26-18-8-3-7-17(15-18)21(27)23-11-13-25-14-12-23/h1-10,15H,11-14H2
InChIKeyZAPWENQPHKDPEI-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.07
Rot. Bonds3

About [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate

[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate (PubChem CID 1123790) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
PubChem CID1123790
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C22H19NO3S/c24-22(20-10-4-6-16-5-1-2-9-19(16)20)26-18-8-3-7-17(15-18)21(27)23-11-13-25-14-12-23/h1-10,15H,11-14H2
InChIKeyZAPWENQPHKDPEI-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1002973
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
[8-(morpholine-4-carbonyloxy)naphthalen-2-yl] morpholine-4-carboxylate
CID 649992
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
bromo naphthalene-1-carboxylate
CID 68796403
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008

Frequently Asked Questions

What is the IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate (CID 1123790) is [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate is O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc2ccccc12.
What is the InChIKey of [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate?
The InChIKey is ZAPWENQPHKDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-22(20-10-4-6-16-5-1-2-9-19(16)20)26-18-8-3-7-17(15-18)21(27)23-11-13-25-14-12-23/h1-10,15H,11-14H2.
What are the key properties of [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate?
[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 1123790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).