methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

C13H17N3O4S — CID 3488708

IUPACmethyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(CC(=O)C(C)(C)C)NC(=S)NC(=O)C1C#N
InChIInChI=1S/C13H17N3O4S/c1-12(2,3)8(17)5-13(10(19)20-4)7(6-14)9(18)15-11(21)16-13/h7H,5H2,1-4H3,(H2,15,16,18,21)
InChIKeyUDYJSHVPJGVVTP-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.05
Rot. Bonds3

About methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (PubChem CID 3488708) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
PubChem CID3488708
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(CC(=O)C(C)(C)C)NC(=S)NC(=O)C1C#N
InChIInChI=1S/C13H17N3O4S/c1-12(2,3)8(17)5-13(10(19)20-4)7(6-14)9(18)15-11(21)16-13/h7H,5H2,1-4H3,(H2,15,16,18,21)
InChIKeyUDYJSHVPJGVVTP-UHFFFAOYSA-N
XLogP0.05
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The IUPAC name of methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (CID 3488708) is methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is COC(=O)C1(CC(=O)C(C)(C)C)NC(=S)NC(=O)C1C#N.
What is the InChIKey of methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The InChIKey is UDYJSHVPJGVVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-12(2,3)8(17)5-13(10(19)20-4)7(6-14)9(18)15-11(21)16-13/h7H,5H2,1-4H3,(H2,15,16,18,21).
What are the key properties of methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(3,3-dimethyl-2-oxobutyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 3488708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).