[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate

C13H18N4O2S2 — CID 750912

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1cc(C)nc(NC(=O)CSC(=S)N2CCOCC2)n1
InChIInChI=1S/C13H18N4O2S2/c1-9-7-10(2)15-12(14-9)16-11(18)8-21-13(20)17-3-5-19-6-4-17/h7H,3-6,8H2,1-2H3,(H,14,15,16,18)
InChIKeyGUJOVYLFZDYKDF-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.38
Rot. Bonds3

About [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 750912) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID750912
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1cc(C)nc(NC(=O)CSC(=S)N2CCOCC2)n1
InChIInChI=1S/C13H18N4O2S2/c1-9-7-10(2)15-12(14-9)16-11(18)8-21-13(20)17-3-5-19-6-4-17/h7H,3-6,8H2,1-2H3,(H,14,15,16,18)
InChIKeyGUJOVYLFZDYKDF-UHFFFAOYSA-N
XLogP1.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.38
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 [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate (CID 750912) is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate is Cc1cc(C)nc(NC(=O)CSC(=S)N2CCOCC2)n1.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is GUJOVYLFZDYKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9-7-10(2)15-12(14-9)16-11(18)8-21-13(20)17-3-5-19-6-4-17/h7H,3-6,8H2,1-2H3,(H,14,15,16,18).
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 326.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 750912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).