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

C19H19NO4S — CID 1102766

IUPAC[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-22-17-13-15(18(25)20-9-11-23-12-10-20)7-8-16(17)24-19(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyNXXCEZQDFIFXRX-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.92
Rot. Bonds4

About [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate

[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate (PubChem CID 1102766) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
PubChem CID1102766
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-22-17-13-15(18(25)20-9-11-23-12-10-20)7-8-16(17)24-19(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyNXXCEZQDFIFXRX-UHFFFAOYSA-N
XLogP2.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
CID 1041882
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate?
The IUPAC name of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate (CID 1102766) is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate is COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate?
The InChIKey is NXXCEZQDFIFXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-22-17-13-15(18(25)20-9-11-23-12-10-20)7-8-16(17)24-19(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3.
What are the key properties of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate?
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate has a molecular weight of 357.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate is sourced from PubChem (CID 1102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).