methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate

C11H14N4O3S — CID 115534896

IUPACmethyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2nnccc2C(N)=S)CCO1
InChIInChI=1S/C11H14N4O3S/c1-17-11(16)8-6-15(4-5-18-8)10-7(9(12)19)2-3-13-14-10/h2-3,8H,4-6H2,1H3,(H2,12,19)
InChIKeyVSRGQOXBNDZWAJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.51
Rot. Bonds3

About methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate

methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate (PubChem CID 115534896) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate
PubChem CID115534896
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Namemethyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2nnccc2C(N)=S)CCO1
InChIInChI=1S/C11H14N4O3S/c1-17-11(16)8-6-15(4-5-18-8)10-7(9(12)19)2-3-13-14-10/h2-3,8H,4-6H2,1H3,(H2,12,19)
InChIKeyVSRGQOXBNDZWAJ-UHFFFAOYSA-N
XLogP-0.51
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate (CID 115534896) is methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate is COC(=O)C1CN(c2nnccc2C(N)=S)CCO1.
What is the InChIKey of methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate?
The InChIKey is VSRGQOXBNDZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-17-11(16)8-6-15(4-5-18-8)10-7(9(12)19)2-3-13-14-10/h2-3,8H,4-6H2,1H3,(H2,12,19).
What are the key properties of methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate?
methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate has a molecular weight of 282.32 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate is sourced from PubChem (CID 115534896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).