4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide

C11H9N3O3S — CID 4990817

IUPAC4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
InChIKeyJARCFMKMOFFIGZ-UHFFFAOYSA-N
MW263.28 g/mol
LogP-0.23
Rot. Bonds2

About 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide

4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 4990817) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID4990817
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
InChIKeyJARCFMKMOFFIGZ-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
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 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 4990817) is 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide is O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1.
What is the InChIKey of 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is JARCFMKMOFFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18).
What are the key properties of 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 263.28 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 4990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).