5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H16N2O2S — CID 2056387

IUPAC5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-5-6-7-8(13)11-10(15)12-9(7)14/h7H,2-6H2,1H3,(H2,11,12,13,14,15)
InChIKeyWRWZPPVSZOQUKT-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.10
Rot. Bonds5

About 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2056387) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2056387
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-5-6-7-8(13)11-10(15)12-9(7)14/h7H,2-6H2,1H3,(H2,11,12,13,14,15)
InChIKeyWRWZPPVSZOQUKT-UHFFFAOYSA-N
XLogP1.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2056387) is 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCCC1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WRWZPPVSZOQUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-3-4-5-6-7-8(13)11-10(15)12-9(7)14/h7H,2-6H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 228.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2056387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).