1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C5H6N2O2S — CID 7341569

IUPAC1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)CC(=O)NC1=S
InChIInChI=1S/C5H6N2O2S/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
InChIKeyDLMPJSWFKZILOI-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.75
Rot. Bonds

About 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7341569) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7341569
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)CC(=O)NC1=S
InChIInChI=1S/C5H6N2O2S/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
InChIKeyDLMPJSWFKZILOI-UHFFFAOYSA-N
XLogP-0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7341569) is 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)CC(=O)NC1=S.
What is the InChIKey of 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DLMPJSWFKZILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10).
What are the key properties of 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 158.18 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7341569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).