2,6-bis(sulfanylidene)-1,3-diazinan-4-one

C4H4N2OS2 — CID 4260880

IUPAC2,6-bis(sulfanylidene)-1,3-diazinan-4-one
SMILESO=C1CC(=S)NC(=S)N1
InChIInChI=1S/C4H4N2OS2/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyQKELQLDEOHJSHB-UHFFFAOYSA-N
MW160.22 g/mol
LogP-0.29
Rot. Bonds

About 2,6-bis(sulfanylidene)-1,3-diazinan-4-one

2,6-bis(sulfanylidene)-1,3-diazinan-4-one (PubChem CID 4260880) has the molecular formula C4H4N2OS2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2,6-bis(sulfanylidene)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2,6-bis(sulfanylidene)-1,3-diazinan-4-one
PubChem CID4260880
Molecular FormulaC4H4N2OS2
Molecular Weight160.22 g/mol
Exact Mass159.98
IUPAC Name2,6-bis(sulfanylidene)-1,3-diazinan-4-one
SMILESO=C1CC(=S)NC(=S)N1
InChIInChI=1S/C4H4N2OS2/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyQKELQLDEOHJSHB-UHFFFAOYSA-N
XLogP-0.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,6-bis(sulfanylidene)-1,3-diazinan-4-one?
The IUPAC name of 2,6-bis(sulfanylidene)-1,3-diazinan-4-one (CID 4260880) is 2,6-bis(sulfanylidene)-1,3-diazinan-4-one.
What is the SMILES notation for 2,6-bis(sulfanylidene)-1,3-diazinan-4-one?
The canonical SMILES for 2,6-bis(sulfanylidene)-1,3-diazinan-4-one is O=C1CC(=S)NC(=S)N1.
What is the InChIKey of 2,6-bis(sulfanylidene)-1,3-diazinan-4-one?
The InChIKey is QKELQLDEOHJSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9).
What are the key properties of 2,6-bis(sulfanylidene)-1,3-diazinan-4-one?
2,6-bis(sulfanylidene)-1,3-diazinan-4-one has a molecular weight of 160.22 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(sulfanylidene)-1,3-diazinan-4-one is sourced from PubChem (CID 4260880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).