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

C19H19NO3S — CID 684438

IUPAC[4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-2-4-16(5-3-14)19(21)23-17-8-6-15(7-9-17)18(24)20-10-12-22-13-11-20/h2-9H,10-13H2,1H3
InChIKeyQJLVUUNSCHGTBB-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.22
Rot. Bonds3

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

[4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate (PubChem CID 684438) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
PubChem CID684438
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-2-4-16(5-3-14)19(21)23-17-8-6-15(7-9-17)18(24)20-10-12-22-13-11-20/h2-9H,10-13H2,1H3
InChIKeyQJLVUUNSCHGTBB-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.22
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] 4-methylbenzoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate (CID 684438) is [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
The InChIKey is QJLVUUNSCHGTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14-2-4-16(5-3-14)19(21)23-17-8-6-15(7-9-17)18(24)20-10-12-22-13-11-20/h2-9H,10-13H2,1H3.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
[4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate has a molecular weight of 341.43 g/mol, XLogP of 3.22, 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] 4-methylbenzoate is sourced from PubChem (CID 684438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).