azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate

C14H32N4O6S2 — CID 158346389

IUPACazane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate
SMILESC.C.CSCCC(O)C#N.CSCCC1NC(=O)NC1=O.N.O.O=C=O
InChIInChI=1S/C6H10N2O2S.C5H9NOS.CO2.2CH4.H3N.H2O/c1-11-3-2-4-5(9)8-6(10)7-4;1-8-3-2-5(7)4-6;2-1-3;;;;/h4H,2-3H2,1H3,(H2,7,8,9,10);5,7H,2-3H2,1H3;;2*1H4;1H3;1H2
InChIKeyHYWNPBRUQQQXOG-UHFFFAOYSA-N
MW416.57 g/mol
LogP0.60
Rot. Bonds6

About azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate

azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate (PubChem CID 158346389) has the molecular formula C14H32N4O6S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate.

Molecular Properties

Compound Nameazane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate
PubChem CID158346389
Molecular FormulaC14H32N4O6S2
Molecular Weight416.57 g/mol
Exact Mass416.18
IUPAC Nameazane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate
SMILESC.C.CSCCC(O)C#N.CSCCC1NC(=O)NC1=O.N.O.O=C=O
InChIInChI=1S/C6H10N2O2S.C5H9NOS.CO2.2CH4.H3N.H2O/c1-11-3-2-4-5(9)8-6(10)7-4;1-8-3-2-5(7)4-6;2-1-3;;;;/h4H,2-3H2,1H3,(H2,7,8,9,10);5,7H,2-3H2,1H3;;2*1H4;1H3;1H2
InChIKeyHYWNPBRUQQQXOG-UHFFFAOYSA-N
XLogP0.60
TPSA202.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;ethane;methanamine;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 91081104
azane;carbon dioxide;2-hydroxypentanenitrile;methane;3-propylpyrrolidine-2,5-dione
CID 159261355
3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile
CID 104715993
5-propylimidazolidine-2,4-dione
CID 567619
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 82148278
2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid
CID 10377252
(5R)-5-butylimidazolidine-2,4-dione
CID 51416195
5-methylidene-3,6-bis(2-methylsulfanylethyl)piperazin-2-one
CID 70648148
(5R)-5-(4-hydroxybutyl)imidazolidine-2,4-dione
CID 7000133
5-(3-methylsulfanylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 103090618
(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione
CID 167863207
N-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propyl]acetamide
CID 99868106

Frequently Asked Questions

What is the IUPAC name of azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate?
The IUPAC name of azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate (CID 158346389) is azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate.
What is the SMILES notation for azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate?
The canonical SMILES for azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate is C.C.CSCCC(O)C#N.CSCCC1NC(=O)NC1=O.N.O.O=C=O.
What is the InChIKey of azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate?
The InChIKey is HYWNPBRUQQQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S.C5H9NOS.CO2.2CH4.H3N.H2O/c1-11-3-2-4-5(9)8-6(10)7-4;1-8-3-2-5(7)4-6;2-1-3;;;;/h4H,2-3H2,1H3,(H2,7,8,9,10);5,7H,2-3H2,1H3;;2*1H4;1H3;1H2.
What are the key properties of azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate?
azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate has a molecular weight of 416.57 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carbon dioxide;2-hydroxy-4-methylsulfanylbutanenitrile;methane;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione;hydrate is sourced from PubChem (CID 158346389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).