methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate

C13H15FN2O3S — CID 115534891

IUPACmethyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)cc2F)CCO1
InChIInChI=1S/C13H15FN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyIOBREVSEOWDGAY-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.84
Rot. Bonds3

About methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate

methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate (PubChem CID 115534891) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate
PubChem CID115534891
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Namemethyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)cc2F)CCO1
InChIInChI=1S/C13H15FN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyIOBREVSEOWDGAY-UHFFFAOYSA-N
XLogP0.84
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate
CID 115534893
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
methyl 4-(2-carbamothioyl-5-methylphenyl)morpholine-2-carboxylate
CID 115534868
methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate
CID 115534882
methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate
CID 115534896
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate
CID 115534640
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
CID 115534921
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
methyl 4-(4-amino-2-pyridinyl)morpholine-2-carboxylate
CID 114053213

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate (CID 115534891) is methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate is COC(=O)C1CN(c2ccc(C(N)=S)cc2F)CCO1.
What is the InChIKey of methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate?
The InChIKey is IOBREVSEOWDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20).
What are the key properties of methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate?
methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).