[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate

C18H16ClNO3S — CID 1021093

IUPAC[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3S/c19-15-3-1-2-14(12-15)18(21)23-16-6-4-13(5-7-16)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2
InChIKeyTVVNBJFEUWKXEC-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.57
Rot. Bonds3

About [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate

[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate (PubChem CID 1021093) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate
PubChem CID1021093
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3S/c19-15-3-1-2-14(12-15)18(21)23-16-6-4-13(5-7-16)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2
InChIKeyTVVNBJFEUWKXEC-UHFFFAOYSA-N
XLogP3.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate (CID 1021093) is [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate is O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate?
The InChIKey is TVVNBJFEUWKXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c19-15-3-1-2-14(12-15)18(21)23-16-6-4-13(5-7-16)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate?
[4-(morpholine-4-carbothioyl)phenyl] 3-chlorobenzoate has a molecular weight of 361.85 g/mol, XLogP of 3.57, 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] 3-chlorobenzoate is sourced from PubChem (CID 1021093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).