methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate

C10H16N4O2S — CID 20545079

IUPACmethyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate
SMILESCCOc1ncnc(OCC)c1/N=C(/N)SC
InChIInChI=1S/C10H16N4O2S/c1-4-15-8-7(14-10(11)17-3)9(16-5-2)13-6-12-8/h6H,4-5H2,1-3H3,(H2,11,14)
InChIKeyDFCXVVJPUWHHEF-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.58
Rot. Bonds5

About methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate

methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate (PubChem CID 20545079) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate
PubChem CID20545079
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Namemethyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate
SMILESCCOc1ncnc(OCC)c1/N=C(/N)SC
InChIInChI=1S/C10H16N4O2S/c1-4-15-8-7(14-10(11)17-3)9(16-5-2)13-6-12-8/h6H,4-5H2,1-3H3,(H2,11,14)
InChIKeyDFCXVVJPUWHHEF-UHFFFAOYSA-N
XLogP1.58
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate?
The IUPAC name of methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate (CID 20545079) is methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate?
The canonical SMILES for methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate is CCOc1ncnc(OCC)c1/N=C(/N)SC.
What is the InChIKey of methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate?
The InChIKey is DFCXVVJPUWHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-4-15-8-7(14-10(11)17-3)9(16-5-2)13-6-12-8/h6H,4-5H2,1-3H3,(H2,11,14).
What are the key properties of methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate?
methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate has a molecular weight of 256.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4,6-diethoxypyrimidin-5-yl)carbamimidothioate is sourced from PubChem (CID 20545079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).