ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate

C13H19N7O3S — CID 2871825

IUPACethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
SMILES[H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C13H19N7O3S/c1-5-23-9(22)7-19-8(21)6-20(10(19)14)12-15-11(18(2)3)16-13(17-12)24-4/h14H,5-7H2,1-4H3/b14-10+
InChIKeyRAEQHYXIRVYCAL-GXDHUFHOSA-N
MW353.41 g/mol
LogP-0.19
Rot. Bonds6

About ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate

ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate (PubChem CID 2871825) has the molecular formula C13H19N7O3S and a molecular weight of 353.41 g/mol. Its IUPAC name is ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
PubChem CID2871825
Molecular FormulaC13H19N7O3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Nameethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
SMILES[H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C13H19N7O3S/c1-5-23-9(22)7-19-8(21)6-20(10(19)14)12-15-11(18(2)3)16-13(17-12)24-4/h14H,5-7H2,1-4H3/b14-10+
InChIKeyRAEQHYXIRVYCAL-GXDHUFHOSA-N
XLogP-0.19
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
CID 3130266
ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate
CID 56643162
ethyl 2-[3-(2-ethoxy-2-oxoethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 154108314
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate
CID 20855138
ethyl 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 80789784
ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate
CID 4085510
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79937200
ethyl 2-(4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 137320526
ethyl 2-(4-methyl-3-oxopiperazin-1-yl)acetate
CID 64693243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate (CID 2871825) is ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate is [H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(SC)nc(N(C)C)n1.
What is the InChIKey of ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The InChIKey is RAEQHYXIRVYCAL-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N7O3S/c1-5-23-9(22)7-19-8(21)6-20(10(19)14)12-15-11(18(2)3)16-13(17-12)24-4/h14H,5-7H2,1-4H3/b14-10+.
What are the key properties of ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate has a molecular weight of 353.41 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 2871825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).