methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate

C13H16N2O3S — CID 104774646

IUPACmethyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1ccccc1C(N)=S
InChIInChI=1S/C13H16N2O3S/c1-17-13(16)11-8-18-7-6-15(11)10-5-3-2-4-9(10)12(14)19/h2-5,11H,6-8H2,1H3,(H2,14,19)
InChIKeyLKRBKHLEAHCAQR-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.70
Rot. Bonds3

About methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate

methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate (PubChem CID 104774646) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate
PubChem CID104774646
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1ccccc1C(N)=S
InChIInChI=1S/C13H16N2O3S/c1-17-13(16)11-8-18-7-6-15(11)10-5-3-2-4-9(10)12(14)19/h2-5,11H,6-8H2,1H3,(H2,14,19)
InChIKeyLKRBKHLEAHCAQR-UHFFFAOYSA-N
XLogP0.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.70
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-carbamothioyl-4-fluorophenyl)morpholine-3-carboxylate
CID 104774669
methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate
CID 104774658
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
methyl 4-(2-cyano-3-pyridinyl)morpholine-3-carboxylate
CID 104774614
ethyl 2-(3-aminomorpholin-4-yl)benzoate
CID 174958106
methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
CID 83095654
4-(2-carbamothioyl-6-methylphenyl)-N-ethylmorpholine-3-carboxamide
CID 107108513
methyl 4-phthalazin-1-ylmorpholine-3-carboxylate
CID 104775256
4-[2-[(2-methoxyethylamino)methyl]phenyl]morpholine-3-carboxamide
CID 83098525
4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83099483
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate (CID 104774646) is methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate is COC(=O)C1COCCN1c1ccccc1C(N)=S.
What is the InChIKey of methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate?
The InChIKey is LKRBKHLEAHCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-17-13(16)11-8-18-7-6-15(11)10-5-3-2-4-9(10)12(14)19/h2-5,11H,6-8H2,1H3,(H2,14,19).
What are the key properties of methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate?
methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).