5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H18N2O2S — CID 4645832

IUPAC5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyAOVUNSAVILXNQR-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.35
Rot. Bonds4

About 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4645832) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4645832
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyAOVUNSAVILXNQR-UHFFFAOYSA-N
XLogP1.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4645832) is 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC1(CC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AOVUNSAVILXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16).
What are the key properties of 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 242.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4645832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).