methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate

C13H15FN2O3S — CID 104774658

IUPACmethyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H15FN2O3S/c1-18-13(17)10-7-19-6-5-16(10)9-4-2-3-8(14)11(9)12(15)20/h2-4,10H,5-7H2,1H3,(H2,15,20)
InChIKeyOVBLXNUYXUMWDJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.84
Rot. Bonds3

About methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate

methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate (PubChem CID 104774658) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate
PubChem CID104774658
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Namemethyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H15FN2O3S/c1-18-13(17)10-7-19-6-5-16(10)9-4-2-3-8(14)11(9)12(15)20/h2-4,10H,5-7H2,1H3,(H2,15,20)
InChIKeyOVBLXNUYXUMWDJ-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-(2-carbamothioylphenyl)morpholine-3-carboxylate
CID 104774646
methyl 4-(2-carbamothioyl-4-fluorophenyl)morpholine-3-carboxylate
CID 104774669
methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346
4-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]morpholine-3-carboxamide
CID 83095812
1-[2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]phenyl]ethanone
CID 51683134
4-(2-amino-3-fluorophenyl)-N-ethylmorpholine-3-carboxamide
CID 83106693
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
CID 104774422
methyl 4-(2-cyano-3-pyridinyl)morpholine-3-carboxylate
CID 104774614
methyl 4-(5-fluoropyrimidin-2-yl)morpholine-3-carboxylate
CID 104775170
1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
CID 79513892

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate (CID 104774658) is methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate is COC(=O)C1COCCN1c1cccc(F)c1C(N)=S.
What is the InChIKey of methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate?
The InChIKey is OVBLXNUYXUMWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-18-13(17)10-7-19-6-5-16(10)9-4-2-3-8(14)11(9)12(15)20/h2-4,10H,5-7H2,1H3,(H2,15,20).
What are the key properties of methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate?
methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-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-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).