2,6-dioxo-1,3-diazinane-4-carbothioic S-acid

C5H6N2O3S — CID 88617263

IUPAC2,6-dioxo-1,3-diazinane-4-carbothioic S-acid
SMILESO=C1CC(C(=O)S)NC(=O)N1
InChIInChI=1S/C5H6N2O3S/c8-3-1-2(4(9)11)6-5(10)7-3/h2H,1H2,(H,9,11)(H2,6,7,8,10)
InChIKeyDPYDKEVXWZKORF-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.96
Rot. Bonds1

About 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid

2,6-dioxo-1,3-diazinane-4-carbothioic S-acid (PubChem CID 88617263) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid.

Molecular Properties

Compound Name2,6-dioxo-1,3-diazinane-4-carbothioic S-acid
PubChem CID88617263
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2,6-dioxo-1,3-diazinane-4-carbothioic S-acid
SMILESO=C1CC(C(=O)S)NC(=O)N1
InChIInChI=1S/C5H6N2O3S/c8-3-1-2(4(9)11)6-5(10)7-3/h2H,1H2,(H,9,11)(H2,6,7,8,10)
InChIKeyDPYDKEVXWZKORF-UHFFFAOYSA-N
XLogP-0.96
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid?
The IUPAC name of 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid (CID 88617263) is 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid.
What is the SMILES notation for 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid?
The canonical SMILES for 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid is O=C1CC(C(=O)S)NC(=O)N1.
What is the InChIKey of 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid?
The InChIKey is DPYDKEVXWZKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c8-3-1-2(4(9)11)6-5(10)7-3/h2H,1H2,(H,9,11)(H2,6,7,8,10).
What are the key properties of 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid?
2,6-dioxo-1,3-diazinane-4-carbothioic S-acid has a molecular weight of 174.18 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-1,3-diazinane-4-carbothioic S-acid is sourced from PubChem (CID 88617263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).