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

C10H14N6O2S — CID 716441

IUPACmethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C10H14N6O2S/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3
InChIKeyAQJLSGTWGFCXLG-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.12
Rot. Bonds5

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

methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 716441) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
PubChem CID716441
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C10H14N6O2S/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3
InChIKeyAQJLSGTWGFCXLG-UHFFFAOYSA-N
XLogP0.12
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.12
H-Bond Donors ≤ 50
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-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (CID 716441) is methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is AQJLSGTWGFCXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3.
What are the key properties of methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 282.33 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).