methyl 4-(morpholine-4-carbothioyl)benzoate

C13H15NO3S — CID 974575

IUPACmethyl 4-(morpholine-4-carbothioyl)benzoate
SMILESCOC(=O)c1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3
InChIKeyJRKMHEKLMQFLCG-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-(morpholine-4-carbothioyl)benzoate

methyl 4-(morpholine-4-carbothioyl)benzoate (PubChem CID 974575) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-(morpholine-4-carbothioyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(morpholine-4-carbothioyl)benzoate
PubChem CID974575
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 4-(morpholine-4-carbothioyl)benzoate
SMILESCOC(=O)c1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3
InChIKeyJRKMHEKLMQFLCG-UHFFFAOYSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
CID 6421421
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[(3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108943555
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 21236218
methyl 4-(2-morpholin-4-ylpropan-2-yl)benzoate
CID 167529344
methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
CID 111024014
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate
CID 169358231

Frequently Asked Questions

What is the IUPAC name of methyl 4-(morpholine-4-carbothioyl)benzoate?
The IUPAC name of methyl 4-(morpholine-4-carbothioyl)benzoate (CID 974575) is methyl 4-(morpholine-4-carbothioyl)benzoate.
What is the SMILES notation for methyl 4-(morpholine-4-carbothioyl)benzoate?
The canonical SMILES for methyl 4-(morpholine-4-carbothioyl)benzoate is COC(=O)c1ccc(C(=S)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-(morpholine-4-carbothioyl)benzoate?
The InChIKey is JRKMHEKLMQFLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(morpholine-4-carbothioyl)benzoate?
methyl 4-(morpholine-4-carbothioyl)benzoate has a molecular weight of 265.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(morpholine-4-carbothioyl)benzoate is sourced from PubChem (CID 974575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).