(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate

C5H3N3O3S — CID 119096521

IUPAC(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
SMILESN#CSC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C5H3N3O3S/c6-1-12-2-3(9)7-5(11)8-4(2)10/h2H,(H2,7,8,9,10,11)
InChIKeyLBKNANFFMAQWGJ-UHFFFAOYSA-N
MW185.16 g/mol
LogP-1.06
Rot. Bonds1

About (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate

(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate (PubChem CID 119096521) has the molecular formula C5H3N3O3S and a molecular weight of 185.16 g/mol. Its IUPAC name is (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate.

Molecular Properties

Compound Name(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
PubChem CID119096521
Molecular FormulaC5H3N3O3S
Molecular Weight185.16 g/mol
Exact Mass184.99
IUPAC Name(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
SMILESN#CSC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C5H3N3O3S/c6-1-12-2-3(9)7-5(11)8-4(2)10/h2H,(H2,7,8,9,10,11)
InChIKeyLBKNANFFMAQWGJ-UHFFFAOYSA-N
XLogP-1.06
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Mercaptobarbituric
CID 19789988
5-[(Trifluoromethyl)sulfanyl]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 71360638
5-Nitrososulfanyl-1,3-diazinane-2,4,6-trione
CID 19689103
(2,4,6-Trioxo-1,3-diazinan-1-yl) thiocyanate
CID 20461027
5-(Ethylsulfanyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 71331251
1-Ethylsulfanyl-1,3-diazinane-2,4,6-trione
CID 89407430
5-Methylsulfanyl-1,3-diazinane-2,4,6-trione
CID 129939688
1-Propylsulfanyl-1,3-diazinane-2,4,6-trione
CID 154931700
(1-Methyl-2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
CID 129939967
5-[Ethyl(methyl)-lambda4-sulfanylidene]-1,3-diazinane-2,4,6-trione
CID 130008674
2,4,6-Trioxo-1,3-diazinane-5-carbothialdehyde
CID 176468824

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate?
The IUPAC name of (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate (CID 119096521) is (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate.
What is the SMILES notation for (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate?
The canonical SMILES for (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate is N#CSC1C(=O)NC(=O)NC1=O.
What is the InChIKey of (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate?
The InChIKey is LBKNANFFMAQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O3S/c6-1-12-2-3(9)7-5(11)8-4(2)10/h2H,(H2,7,8,9,10,11).
What are the key properties of (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate?
(2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate has a molecular weight of 185.16 g/mol, XLogP of -1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate is sourced from PubChem (CID 119096521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).