5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H16N2O2S — CID 15532916

IUPAC5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C)(C2C=CC=CC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H16N2O2S/c1-13(9-7-5-4-6-8-9)10(16)14(2)12(18)15(3)11(13)17/h4-7,9H,8H2,1-3H3
InChIKeyZEVZJEWCSFQSOD-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.34
Rot. Bonds1

About 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15532916) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15532916
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C)(C2C=CC=CC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H16N2O2S/c1-13(9-7-5-4-6-8-9)10(16)14(2)12(18)15(3)11(13)17/h4-7,9H,8H2,1-3H3
InChIKeyZEVZJEWCSFQSOD-UHFFFAOYSA-N
XLogP1.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
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-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15532916) is 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(C)(C2C=CC=CC2)C(=O)N(C)C1=S.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZEVZJEWCSFQSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(9-7-5-4-6-8-9)10(16)14(2)12(18)15(3)11(13)17/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.35 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15532916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).