methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate

C10H14N6O2S — CID 785949

IUPACmethyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C10H14N6O2S/c1-4-12-8-13-9(15-10(14-8)19-3)16(6-11)5-7(17)18-2/h4-5H2,1-3H3,(H,12,13,14,15)
InChIKeyRZZMWFQZYXUBJV-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.49
Rot. Bonds6

About methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 785949) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
PubChem CID785949
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C10H14N6O2S/c1-4-12-8-13-9(15-10(14-8)19-3)16(6-11)5-7(17)18-2/h4-5H2,1-3H3,(H,12,13,14,15)
InChIKeyRZZMWFQZYXUBJV-UHFFFAOYSA-N
XLogP0.49
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (CID 785949) is methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is CCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1.
What is the InChIKey of methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is RZZMWFQZYXUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-4-12-8-13-9(15-10(14-8)19-3)16(6-11)5-7(17)18-2/h4-5H2,1-3H3,(H,12,13,14,15).
What are the key properties of methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 282.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 785949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).