5-sulfanyl-1,3-diazinane-2,4,6-trione

C4H4N2O3S — CID 19789988

IUPAC5-sulfanyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(S)C(=O)N1
InChIInChI=1S/C4H4N2O3S/c7-2-1(10)3(8)6-4(9)5-2/h1,10H,(H2,5,6,7,8,9)
InChIKeyKTZJVICWTQDUJR-UHFFFAOYSA-N
MW160.15 g/mol
LogP-1.35
Rot. Bonds

About 5-sulfanyl-1,3-diazinane-2,4,6-trione

5-sulfanyl-1,3-diazinane-2,4,6-trione (PubChem CID 19789988) has the molecular formula C4H4N2O3S and a molecular weight of 160.15 g/mol. Its IUPAC name is 5-sulfanyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-sulfanyl-1,3-diazinane-2,4,6-trione
PubChem CID19789988
Molecular FormulaC4H4N2O3S
Molecular Weight160.15 g/mol
Exact Mass159.99
IUPAC Name5-sulfanyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(S)C(=O)N1
InChIInChI=1S/C4H4N2O3S/c7-2-1(10)3(8)6-4(9)5-2/h1,10H,(H2,5,6,7,8,9)
InChIKeyKTZJVICWTQDUJR-UHFFFAOYSA-N
XLogP-1.35
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-sulfanyl-1,3-diazinane-2,4,6-trione (CID 19789988) is 5-sulfanyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-sulfanyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-sulfanyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(S)C(=O)N1.
What is the InChIKey of 5-sulfanyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KTZJVICWTQDUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3S/c7-2-1(10)3(8)6-4(9)5-2/h1,10H,(H2,5,6,7,8,9).
What are the key properties of 5-sulfanyl-1,3-diazinane-2,4,6-trione?
5-sulfanyl-1,3-diazinane-2,4,6-trione has a molecular weight of 160.15 g/mol, XLogP of -1.35, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19789988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).