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

C11H16N2O2S — CID 3032321

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

5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (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 Name5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
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 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032321) is 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
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 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione 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 5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).