2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate

C4H10N2O5S — CID 134686839

IUPAC2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate
SMILESO.O.O.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.3H2O/c7-2-1-3(8)6-4(9)5-2;;;/h1H2,(H2,5,6,7,8,9);3*1H2
InChIKeyQFZCOXFEXFCIBK-UHFFFAOYSA-N
MW198.20 g/mol
LogP-3.57
Rot. Bonds

About 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate

2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate (PubChem CID 134686839) has the molecular formula C4H10N2O5S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate.

Molecular Properties

Compound Name2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate
PubChem CID134686839
Molecular FormulaC4H10N2O5S
Molecular Weight198.20 g/mol
Exact Mass198.03
IUPAC Name2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate
SMILESO.O.O.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.3H2O/c7-2-1-3(8)6-4(9)5-2;;;/h1H2,(H2,5,6,7,8,9);3*1H2
InChIKeyQFZCOXFEXFCIBK-UHFFFAOYSA-N
XLogP-3.57
TPSA152.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
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 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate?
The IUPAC name of 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate (CID 134686839) is 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate.
What is the SMILES notation for 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate?
The canonical SMILES for 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate is O.O.O.O=C1CC(=O)NC(=S)N1.
What is the InChIKey of 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate?
The InChIKey is QFZCOXFEXFCIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.3H2O/c7-2-1-3(8)6-4(9)5-2;;;/h1H2,(H2,5,6,7,8,9);3*1H2.
What are the key properties of 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate?
2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate has a molecular weight of 198.20 g/mol, XLogP of -3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-diazinane-4,6-dione;trihydrate is sourced from PubChem (CID 134686839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).