2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide

C11H9N3O3S — CID 3038015

IUPAC2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide
SMILESO=C1NC(=O)C(C(=S)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C11H9N3O3S/c15-8-7(9(16)14-11(17)13-8)10(18)12-6-4-2-1-3-5-6/h1-5,7H,(H,12,18)(H2,13,14,15,16,17)
InChIKeyOIDKCVAZEQNHDA-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.41
Rot. Bonds2

About 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide

2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide (PubChem CID 3038015) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide.

Molecular Properties

Compound Name2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide
PubChem CID3038015
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide
SMILESO=C1NC(=O)C(C(=S)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C11H9N3O3S/c15-8-7(9(16)14-11(17)13-8)10(18)12-6-4-2-1-3-5-6/h1-5,7H,(H,12,18)(H2,13,14,15,16,17)
InChIKeyOIDKCVAZEQNHDA-UHFFFAOYSA-N
XLogP0.41
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide?
The IUPAC name of 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide (CID 3038015) is 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide.
What is the SMILES notation for 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide?
The canonical SMILES for 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide is O=C1NC(=O)C(C(=S)Nc2ccccc2)C(=O)N1.
What is the InChIKey of 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide?
The InChIKey is OIDKCVAZEQNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-8-7(9(16)14-11(17)13-8)10(18)12-6-4-2-1-3-5-6/h1-5,7H,(H,12,18)(H2,13,14,15,16,17).
What are the key properties of 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide?
2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide has a molecular weight of 263.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide is sourced from PubChem (CID 3038015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).