5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H32N4O5S — CID 87186642

IUPAC5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CC)C(=O)NC(=O)NC1=O.C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S.C11H16N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyISABNWWVLTZUKM-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.40
Rot. Bonds7

About 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 87186642) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID87186642
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CC)C(=O)NC(=O)NC1=O.C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S.C11H16N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyISABNWWVLTZUKM-UHFFFAOYSA-N
XLogP2.40
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 87186642) is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O.C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ISABNWWVLTZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.C11H16N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).
What are the key properties of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 488.61 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 87186642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).