5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H18N2O2S — CID 3000715

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IUPAC5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyIUJDSEJGGMCXSG-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.35
Rot. Bonds4

About 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3000715) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3000715
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyIUJDSEJGGMCXSG-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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Related Compounds

Amobarbital
CID 2164
Pentobarbital
CID 4737
Butabarbital
CID 2479
Butobarbital
CID 6473
Thiamylal
CID 3032285
5,5-Diethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 667509
Dihydro-5-(1-methylbutyl)-5-(2-(methylthio)ethyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032307
5-(1,3-Dimethylbutyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 18079
5-Ethyldihydro-5-(1-Methylpropyl)-2-Thioxo-4,6(1H,5H)-Pyrimidinedione
CID 3032373
5-Butyl-2-thiobarbituric acid
CID 5153171
5-Cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057467
Barbituric acid, 5-ethyl-5-isopropyl-2-thio-
CID 3032937

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3000715) is 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC(C)C1(CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IUJDSEJGGMCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)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-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-5-pentan-2-yl-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-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3000715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).