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

C14H20N6O4S — CID 658152

IUPACdiethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C14H20N6O4S/c1-6-23-10(21)9(11(22)24-7-2)20(8-15)13-16-12(19(3)4)17-14(18-13)25-5/h9H,6-7H2,1-5H3
InChIKeyXWNVIHWUNDNBSG-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.44
Rot. Bonds8

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

diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate (PubChem CID 658152) has the molecular formula C14H20N6O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate
PubChem CID658152
Molecular FormulaC14H20N6O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Namediethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C14H20N6O4S/c1-6-23-10(21)9(11(22)24-7-2)20(8-15)13-16-12(19(3)4)17-14(18-13)25-5/h9H,6-7H2,1-5H3
InChIKeyXWNVIHWUNDNBSG-UHFFFAOYSA-N
XLogP0.44
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate?
The IUPAC name of diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate (CID 658152) is diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate?
The canonical SMILES for diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate is CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1.
What is the InChIKey of diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate?
The InChIKey is XWNVIHWUNDNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4S/c1-6-23-10(21)9(11(22)24-7-2)20(8-15)13-16-12(19(3)4)17-14(18-13)25-5/h9H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate?
diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate has a molecular weight of 368.42 g/mol, XLogP of 0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate is sourced from PubChem (CID 658152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).