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

C12H15N3O3S — CID 115534882

IUPACmethyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2cccnc2C(N)=S)CCO1
InChIInChI=1S/C12H15N3O3S/c1-17-12(16)9-7-15(5-6-18-9)8-3-2-4-14-10(8)11(13)19/h2-4,9H,5-7H2,1H3,(H2,13,19)
InChIKeyAYHCCFLIOLADTE-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.09
Rot. Bonds3

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

methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate (PubChem CID 115534882) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate
PubChem CID115534882
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2cccnc2C(N)=S)CCO1
InChIInChI=1S/C12H15N3O3S/c1-17-12(16)9-7-15(5-6-18-9)8-3-2-4-14-10(8)11(13)19/h2-4,9H,5-7H2,1H3,(H2,13,19)
InChIKeyAYHCCFLIOLADTE-UHFFFAOYSA-N
XLogP0.09
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate (CID 115534882) is methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate is COC(=O)C1CN(c2cccnc2C(N)=S)CCO1.
What is the InChIKey of methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate?
The InChIKey is AYHCCFLIOLADTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-17-12(16)9-7-15(5-6-18-9)8-3-2-4-14-10(8)11(13)19/h2-4,9H,5-7H2,1H3,(H2,13,19).
What are the key properties of methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate?
methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).