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Buthalital

C11H16N2O2S — CID 3032321

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyQHJOIAXHOQIPJT-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.13
Rot. Bonds4

About Buthalital

Buthalital (PubChem CID 3032321) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound NameButhalital
PubChem CID3032321
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyQHJOIAXHOQIPJT-UHFFFAOYSA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4009292
5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 17336
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24189
5-(2-methylpropyl)-5-prop-2-enyl-1,3-bis(trimethylsilyl)-1,3-diazinane-2,4,6-trione
CID 631820
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
CID 76974294
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
5-prop-1-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4011102
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032537
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380

Frequently Asked Questions

What is the IUPAC name of Buthalital?
The IUPAC name of Buthalital (CID 3032321) is 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for Buthalital?
The canonical SMILES for Buthalital is C=CCC1(CC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of Buthalital?
The InChIKey is QHJOIAXHOQIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).
What are the key properties of Buthalital?
Buthalital has a molecular weight of 240.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Buthalital is sourced from PubChem (CID 3032321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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