[4-(morpholine-4-carbothioyl)phenyl] benzoate

C18H17NO3S — CID 780934

IUPAC[4-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C18H17NO3S/c20-18(15-4-2-1-3-5-15)22-16-8-6-14(7-9-16)17(23)19-10-12-21-13-11-19/h1-9H,10-13H2
InChIKeyYFPZCBZKLBEJRO-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.91
Rot. Bonds3

About [4-(morpholine-4-carbothioyl)phenyl] benzoate

[4-(morpholine-4-carbothioyl)phenyl] benzoate (PubChem CID 780934) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] benzoate
PubChem CID780934
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C18H17NO3S/c20-18(15-4-2-1-3-5-15)22-16-8-6-14(7-9-16)17(23)19-10-12-21-13-11-19/h1-9H,10-13H2
InChIKeyYFPZCBZKLBEJRO-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.91
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-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1123790
[4-(3-morpholin-4-yl-2-oxopropanehydrazonoyl)phenyl] benzoate
CID 20845203
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[4-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethanehydrazonoyl]phenyl] benzoate
CID 22300327
2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
CID 569666
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267

Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] benzoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] benzoate (CID 780934) is [4-(morpholine-4-carbothioyl)phenyl] benzoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] benzoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] benzoate is O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] benzoate?
The InChIKey is YFPZCBZKLBEJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-18(15-4-2-1-3-5-15)22-16-8-6-14(7-9-16)17(23)19-10-12-21-13-11-19/h1-9H,10-13H2.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] benzoate?
[4-(morpholine-4-carbothioyl)phenyl] benzoate has a molecular weight of 327.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbothioyl)phenyl] benzoate is sourced from PubChem (CID 780934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).