ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

C10H14N6O2S — CID 655506

IUPACethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(NC#N)nc(SCC(=O)OCC)n1
InChIInChI=1S/C10H14N6O2S/c1-3-12-8-14-9(13-6-11)16-10(15-8)19-5-7(17)18-4-2/h3-5H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyQOFKBAOGEUDJJQ-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.85
Rot. Bonds7

About ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 655506) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID655506
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Nameethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(NC#N)nc(SCC(=O)OCC)n1
InChIInChI=1S/C10H14N6O2S/c1-3-12-8-14-9(13-6-11)16-10(15-8)19-5-7(17)18-4-2/h3-5H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyQOFKBAOGEUDJJQ-UHFFFAOYSA-N
XLogP0.85
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 655506) is ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CCNc1nc(NC#N)nc(SCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is QOFKBAOGEUDJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-3-12-8-14-9(13-6-11)16-10(15-8)19-5-7(17)18-4-2/h3-5H2,1-2H3,(H2,12,13,14,15,16).
What are the key properties of ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 282.33 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 655506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).